diff --git a/doc/src/compute_edpd_temp_atom.txt b/doc/src/compute_edpd_temp_atom.txt index 30f8c1043a..5b8c8ebd67 100644 --- a/doc/src/compute_edpd_temp_atom.txt +++ b/doc/src/compute_edpd_temp_atom.txt @@ -26,7 +26,8 @@ for each eDPD particle in a group. The temperature is a local temperature derived from the internal energy of each eDPD particle based on the local equilibrium hypothesis. -For more details please see "(Espanol1997)"_#Espanol1997 and "(Li2014)"_#Li2014. +For more details please see "(Espanol1997)"_#Espanol1997 and +"(Li2014)"_#Li2014a. [Output info:] @@ -55,7 +56,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. [(Espanol1997)] Espanol, Europhys Lett, 40(6): 631-636 (1997). DOI: 10.1209/epl/i1997-00515-8 -:link(Li2014) +:link(Li2014a) [(Li2014)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003. diff --git a/doc/src/compute_tdpd_cc_atom.txt b/doc/src/compute_tdpd_cc_atom.txt index 58a49fa59f..a6a12dc52c 100644 --- a/doc/src/compute_tdpd_cc_atom.txt +++ b/doc/src/compute_tdpd_cc_atom.txt @@ -28,7 +28,7 @@ group. The chemical concentration of each species is defined as the number of molecules carried by a tDPD particle for dilute solution. For more -details see "(Li2015)"_#Li2015. +details see "(Li2015)"_#Li2015a. [Output info:] @@ -54,7 +54,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. :line -:link(Li2015) +:link(Li2015a) [(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: 014101 (2015). DOI: 10.1063/1.4923254 diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 5a6ca66c46..c443bfaba2 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -30,6 +30,7 @@ Computes :h1 compute_displace_atom compute_dpd compute_dpd_atom + compute_edpd_temp_atom compute_erotate_asphere compute_erotate_rigid compute_erotate_sphere @@ -95,6 +96,7 @@ Computes :h1 compute_sna_atom compute_stress_atom compute_tally + compute_tdpd_cc_atom compute_temp compute_temp_asphere compute_temp_body diff --git a/doc/src/fix_dpd_source.txt b/doc/src/fix_dpd_source.txt index de035a94b4..b6decc657c 100644 --- a/doc/src/fix_dpd_source.txt +++ b/doc/src/fix_dpd_source.txt @@ -46,8 +46,8 @@ where the {source} is in units of mole/volume/time. This command can be used to give an additional heat/concentration source term to atoms in a simulation, such as for a simulation of a -heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014) -or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015), as +heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014b) +or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015b), as an analog of a periodic Poiseuille flow problem. If the {sphere} keyword is used, the {cx,cy,cz,radius} defines a @@ -88,13 +88,13 @@ tdpd/cc/atom"_compute_tdpd_cc_atom.html :line -:link(Li2014) +:link(Li2014b) [(Li2014)] Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis, "Energy-conserving dissipative particle dynamics with temperature-dependent properties", J. Comput. Phys., 265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003 -:link(Li2015) +:link(Li2015b) [(Li2015)] Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis, "Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems", J. Chem. Phys., 143: 014101 diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt index 75e13744ea..3c1c1a7cba 100644 --- a/doc/src/fix_mvv_dpd.txt +++ b/doc/src/fix_mvv_dpd.txt @@ -48,7 +48,7 @@ case-by-case basis. Specification of a {lambda} value is opttional. If specified, the setting must be from 0.0 to 1.0. If not specified, a default value of 0.5 is used, which effectively reproduces the standard velocity-Verlet (VV) scheme. For more details, see -"Groot"_#Groot. +"Groot"_#Groot2. Fix {mvv/dpd} updates the position and velocity of each atom. It can be used with the "pair_style mdpd"_pair_meso.html command or other @@ -91,7 +91,7 @@ The default value for the optional {lambda} parameter is 0.5. :line -:link(Groot) +:link(Groot2) [(Groot)] Groot and Warren, J Chem Phys, 107: 4423-4435 (1997). DOI: 10.1063/1.474784 diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 3dc5e77e14..7000a66c51 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -33,6 +33,7 @@ Fixes :h1 fix_drude fix_drude_transform fix_dpd_energy + fix_dpd_source fix_dt_reset fix_efield fix_ehex @@ -71,6 +72,7 @@ Fixes :h1 fix_move fix_mscg fix_msst + fix_mvv_dpd fix_neb fix_nh fix_nh_eff diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 76b6743657..37587937e7 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -156,6 +156,7 @@ fix_controller.html fix_deform.html fix_deposit.html fix_dpd_energy.html +fix_dpd_source.html fix_drag.html fix_drude.html fix_drude_transform.html @@ -197,6 +198,7 @@ fix_momentum.html fix_move.html fix_mscg.html fix_msst.html +fix_mvv_dpd.html fix_neb.html fix_nh.html fix_nh_eff.html @@ -315,6 +317,7 @@ compute_dipole_chunk.html compute_displace_atom.html compute_dpd.html compute_dpd_atom.html +compute_edpd_temp_atom.html compute_erotate_asphere.html compute_erotate_rigid.html compute_erotate_sphere.html @@ -380,6 +383,7 @@ compute_smd_vol.html compute_sna_atom.html compute_stress_atom.html compute_tally.html +compute_tdpd_cc_atom.html compute_temp.html compute_temp_asphere.html compute_temp_body.html @@ -457,6 +461,7 @@ pair_mdf.html pair_meam.html pair_meam_spline.html pair_meam_sw_spline.html +pair_meso.html pair_mgpt.html pair_mie.html pair_momb.html @@ -644,4 +649,3 @@ USER/atc/man_unfix_flux.html USER/atc/man_unfix_nodes.html USER/atc/man_write_atom_weights.html USER/atc/man_write_restart.html - diff --git a/doc/src/pair_dpd.txt b/doc/src/pair_dpd.txt index 9dd204ad2d..8d194bb092 100644 --- a/doc/src/pair_dpd.txt +++ b/doc/src/pair_dpd.txt @@ -36,7 +36,7 @@ pair_coeff 1 1 1.0 1.0 :pre [Description:] Style {dpd} computes a force field for dissipative particle dynamics -(DPD) following the exposition in "(Groot)"_#Groot. +(DPD) following the exposition in "(Groot)"_#Groot1. Style {dpd/tstat} invokes a DPD thermostat on pairwise interactions, which is equivalent to the non-conservative portion of the DPD force @@ -196,7 +196,7 @@ langevin"_fix_langevin.html, "pair_style srp"_pair_srp.html :line -:link(Groot) +:link(Groot1) [(Groot)] Groot and Warren, J Chem Phys, 107, 4423-35 (1997). :link(Afshar) diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index fa90dc34e9..593765aa63 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -10,8 +10,7 @@ pair_style snap command :h3 [Syntax:] -pair_style snap -:pre +pair_style snap :pre [Examples:] @@ -20,17 +19,16 @@ pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre [Description:] -Pair style {snap} computes interactions -using the spectral neighbor analysis potential (SNAP) -"(Thompson)"_#Thompson20142. Like the GAP framework of Bartok et al. -"(Bartok2010)"_#Bartok20102, "(Bartok2013)"_#Bartok2013 -which uses bispectrum components +Pair style {snap} computes interactions using the spectral +neighbor analysis potential (SNAP) "(Thompson)"_#Thompson20142. +Like the GAP framework of Bartok et al. "(Bartok2010)"_#Bartok20102, +"(Bartok2013)"_#Bartok2013 which uses bispectrum components to characterize the local neighborhood of each atom in a very general way. The mathematical definition of the bispectrum calculation used by SNAP is identical to that used by "compute sna/atom"_compute_sna_atom.html. In SNAP, the total energy is decomposed into a sum over -atom energies. The energy of atom {i } is +atom energies. The energy of atom {i} is expressed as a weighted sum over bispectrum components. :c,image(Eqs/pair_snap.jpg) diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 2c1b20f4d3..ec21b7a02e 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -58,6 +58,7 @@ Pair Styles :h1 pair_meam pair_meam_spline pair_meam_sw_spline + pair_meso pair_mgpt pair_mie pair_momb diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 6000a80976..8c9aa02e22 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -374,10 +374,9 @@ needed if new bonds (angles, dihedrals, impropers) will be added to the system when a simulation runs, e.g. by using the "fix bond/create"_fix_bond_create.html command. Using this header flag is deprecated; please use the {extra/bond/per/atom} keyword (and -correspondingly for angles, dihedrals and impropers) in the -read_data command instead. Either will pre-allocate space in LAMMPS - data structures for storing the new bonds (angles, -dihedrals, impropers). +correspondingly for angles, dihedrals and impropers) in the read_data +command instead. Either will pre-allocate space in LAMMPS data +structures for storing the new bonds (angles, dihedrals, impropers). The "extra special per atom" setting is typically only needed if new bonds/angles/etc will be added to the system, e.g. by using the "fix