diff --git a/doc/Section_commands.html b/doc/Section_commands.html index c78886303c..4a8ea4e525 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -419,25 +419,26 @@ potentials. Click on the style itself for a full description:
- - - - - - - - - + + + + + + + + + + - - - - - - - - + + + + + + +
nonehybridhybrid/overlayadp
airebobeckbopborn
born/coul/longborn/coul/wolfbrownianbrownian/poly
buckbuck/coul/cutbuck/coul/longbuck/long/coul/long
colloidcombcoul/cutcoul/debye
coul/dsfcoul/longcoul/wolfdipole/cut
dpddpd/tstatdsmceam
eam/alloyeam/fseimgauss
gaybernegran/hertz/historygran/hookegran/hooke/history
hbond/dreiding/ljhbond/dreiding/morsekimlcbop
line/ljlj/charmm/coul/charmmlj/charmm/coul/charmm/implicitlj/charmm/coul/long
born/coul/longborn/coul/msmborn/coul/wolfbrownian
brownian/polybuckbuck/coul/cutbuck/coul/long
buck/coul/msmbuck/long/coul/longcolloidcomb
coul/cutcoul/debyecoul/dsfcoul/long
coul/msmcoul/wolfdipole/cutdpd
dpd/tstatdsmceameam/alloy
eam/fseimgaussgayberne
gran/hertz/historygran/hookegran/hooke/historyhbond/dreiding/lj
hbond/dreiding/morsekimlcbopline/lj
lj/charmm/coul/charmmlj/charmm/coul/charmm/implicitlj/charmm/coul/longlj/charmm/coul/msm
lj/class2lj/class2/coul/cutlj/class2/coul/longlj/cut
lj/cut/coul/cutlj/cut/coul/debyelj/cut/coul/dsflj/cut/coul/long
lj/long/coul/longlj/cut/tip4p/longlj/long/tip4p/longlj/expand
lj/gromacslj/gromacs/coul/gromacslj/smoothlj/smooth/linear
lj96/cutlubricatelubricate/polylubricateU
lubricateU/polymeammie/cutmorse
peri/lpsperi/pmbreaxrebo
resquaredsoftswtable
tersofftersoff/zbltri/ljyukawa
yukawa/colloid +
lj/cut/coul/msmlj/long/coul/longlj/cut/tip4p/longlj/long/tip4p/long
lj/expandlj/gromacslj/gromacs/coul/gromacslj/smooth
lj/smooth/linearlj96/cutlubricatelubricate/poly
lubricateUlubricateU/polymeammie/cut
morseperi/lpsperi/pmbreax
reboresquaredsoftsw
tabletersofftersoff/zbltri/lj
yukawayukawa/colloid

These are pair styles contributed by users, which can be used if @@ -458,42 +459,42 @@ package.

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
adp/ompairebo/ompbeck/ompborn/coul/long/cuda
born/coul/long/gpuborn/coul/long/ompborn/coul/wolf/gpuborn/coul/wolf/omp
born/gpuborn/ompbrownian/ompbrownian/poly/omp
buck/coul/cut/cudabuck/coul/cut/gpubuck/coul/cut/ompbuck/coul/long/cuda
buck/coul/long/gpubuck/coul/long/ompbuck/cudabuck/long/coul/long/omp
buck/gpubuck/ompcolloid/gpucolloid/omp
comb/ompcoul/cut/ompcoul/debye/ompcoul/dsf/gpu
coul/long/gpucoul/long/ompcoul/wolfdipole/cut/gpu
dipole/cut/ompdipole/sf/gpudipole/sf/ompdpd/omp
dpd/tstat/ompeam/alloy/cudaeam/alloy/gpueam/alloy/omp
eam/alloy/opteam/cd/ompeam/cudaeam/fs/cuda
eam/fs/gpueam/fs/ompeam/fs/opteam/gpu
eam/ompeam/optedip/ompeim/omp
gauss/gpugauss/ompgayberne/gpugayberne/omp
gran/hertz/history/ompgran/hooke/cudagran/hooke/history/ompgran/hooke/omp
hbond/dreiding/lj/omphbond/dreiding/morse/ompline/lj/omplj/charmm/coul/charmm/cuda
lj/charmm/coul/charmm/omplj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omplj/charmm/coul/long/cuda
lj/charmm/coul/long/gpulj/charmm/coul/long/omplj/charmm/coul/long/optlj/charmm/coul/pppm/omp
lj/class2/coul/cut/cudalj/class2/coul/cut/omplj/class2/coul/long/cudalj/class2/coul/long/gpu
lj/class2/coul/pppm/omplj/class2/coul/long/omplj/class2/cudalj/class2/gpu
lj/class2/omplj/long/coul/long/omplj/cut/coul/cut/cudalj/cut/coul/cut/gpu
lj/cut/coul/cut/omplj/cut/coul/debye/cudalj/cut/coul/debye/gpulj/cut/coul/debye/omp
lj/cut/coul/dsf/gpulj/cut/coul/long/cudalj/cut/coul/long/gpulj/cut/coul/long/omp
lj/cut/coul/long/optlj/cut/coul/pppm/omplj/cut/cudalj/cut/experimental/cuda
lj/cut/gpulj/cut/omplj/cut/optlj/cut/tip4p/long/omp
lj/cut/tip4p/long/optlj/expand/cudalj/expand/gpulj/expand/omp
lj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omplj/gromacs/cudalj/gromacs/omp
lj/sdk/gpulj/sdk/omplj/sdk/coul/long/gpulj/sdk/coul/long/omp
lj/sf/omplj/smooth/cudalj/smooth/omplj/smooth/linear/omp
lj96/cut/cudalj96/cut/gpulj96/cut/omplubricate/omp
lubricate/poly/ompmeam/spline/ompmorse/cudamorse/gpu
morse/ompmorse/optperi/lps/ompperi/pmb/omp
rebo/ompresquared/gpuresquared/ompsoft/omp
sw/cudasw/omptable/gputable/omp
tersoff/cudatersoff/omptersoff/table/omptersoff/zbl/omp
tri/lj/ompyukawa/gpuyukawa/ompyukawa/colloid/gpu
yukawa/colloid/omp +
born/coul/long/gpuborn/coul/long/ompborn/coul/msm/ompborn/coul/wolf/gpu
born/coul/wolf/ompborn/gpuborn/ompbrownian/omp
brownian/poly/ompbuck/coul/cut/cudabuck/coul/cut/gpubuck/coul/cut/omp
buck/coul/long/cudabuck/coul/long/gpubuck/coul/long/ompbuck/coul/msm/omp
buck/cudabuck/long/coul/long/ompbuck/gpubuck/omp
colloid/gpucolloid/ompcomb/ompcoul/cut/omp
coul/debye/ompcoul/dsf/gpucoul/long/gpucoul/long/omp
coul/msm/ompcoul/wolfdipole/cut/gpudipole/cut/omp
dipole/sf/gpudipole/sf/ompdpd/ompdpd/tstat/omp
eam/alloy/cudaeam/alloy/gpueam/alloy/ompeam/alloy/opt
eam/cd/ompeam/cudaeam/fs/cudaeam/fs/gpu
eam/fs/ompeam/fs/opteam/gpueam/omp
eam/optedip/ompeim/ompgauss/gpu
gauss/ompgayberne/gpugayberne/ompgran/hertz/history/omp
gran/hooke/cudagran/hooke/history/ompgran/hooke/omphbond/dreiding/lj/omp
hbond/dreiding/morse/ompline/lj/omplj/charmm/coul/charmm/cudalj/charmm/coul/charmm/omp
lj/charmm/coul/charmm/implicit/cudalj/charmm/coul/charmm/implicit/omplj/charmm/coul/long/cudalj/charmm/coul/long/gpu
lj/charmm/coul/long/omplj/charmm/coul/long/optlj/class2/coul/cut/cudalj/class2/coul/cut/omp
lj/class2/coul/long/cudalj/class2/coul/long/gpulj/class2/coul/long/omplj/class2/coul/msm/omp
lj/class2/cudalj/class2/gpulj/class2/omplj/long/coul/long/omp
lj/cut/coul/cut/cudalj/cut/coul/cut/gpulj/cut/coul/cut/omplj/cut/coul/debye/cuda
lj/cut/coul/debye/gpulj/cut/coul/debye/omplj/cut/coul/dsf/gpulj/cut/coul/long/cuda
lj/cut/coul/long/gpulj/cut/coul/long/omplj/cut/coul/long/optlj/cut/coul/msm/opt
lj/cut/cudalj/cut/experimental/cudalj/cut/gpulj/cut/omp
lj/cut/optlj/cut/tip4p/long/omplj/cut/tip4p/long/optlj/expand/cuda
lj/expand/gpulj/expand/omplj/gromacs/coul/gromacs/cudalj/gromacs/coul/gromacs/omp
lj/gromacs/cudalj/gromacs/omplj/sdk/gpulj/sdk/omp
lj/sdk/coul/long/gpulj/sdk/coul/long/omplj/sf/omplj/smooth/cuda
lj/smooth/omplj/smooth/linear/omplj96/cut/cudalj96/cut/gpu
lj96/cut/omplubricate/omplubricate/poly/ompmeam/spline/omp
morse/cudamorse/gpumorse/ompmorse/opt
peri/lps/ompperi/pmb/omprebo/ompresquared/gpu
resquared/ompsoft/ompsw/cudasw/omp
table/gputable/omptersoff/cudatersoff/omp
tersoff/table/omptersoff/zbl/omptri/lj/ompyukawa/gpu
yukawa/ompyukawa/colloid/gpuyukawa/colloid/omp
@@ -637,8 +638,8 @@ built with the appropriate accelerated package.

- - +
ewald/omppppm/cudapppm/gpupppm/omp
pppm/cg/omppppm/tip4p/omp +
ewald/ompmsm/omppppm/cudapppm/gpu
pppm/omppppm/cg/omppppm/tip4p/omp
diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 22b70d6d6b..ceb459d4cc 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -636,12 +636,14 @@ potentials. Click on the style itself for a full description: "bop"_pair_bop.html, "born"_pair_born.html, "born/coul/long"_pair_born.html, +"born/coul/msm"_pair_born.html, "born/coul/wolf"_pair_born.html, "brownian"_pair_brownian.html, "brownian/poly"_pair_brownian.html, "buck"_pair_buck.html, "buck/coul/cut"_pair_buck.html, "buck/coul/long"_pair_buck.html, +"buck/coul/msm"_pair_buck.html, "buck/long/coul/long"_pair_buck_long.html, "colloid"_pair_colloid.html, "comb"_pair_comb.html, @@ -649,6 +651,7 @@ potentials. Click on the style itself for a full description: "coul/debye"_pair_coul.html, "coul/dsf"_pair_coul.html, "coul/long"_pair_coul.html, +"coul/msm"_pair_coul.html, "coul/wolf"_pair_coul.html, "dipole/cut"_pair_dipole.html, "dpd"_pair_dpd.html, @@ -671,6 +674,7 @@ potentials. Click on the style itself for a full description: "lj/charmm/coul/charmm"_pair_charmm.html, "lj/charmm/coul/charmm/implicit"_pair_charmm.html, "lj/charmm/coul/long"_pair_charmm.html, +"lj/charmm/coul/msm"_pair_charmm.html, "lj/class2"_pair_class2.html, "lj/class2/coul/cut"_pair_class2.html, "lj/class2/coul/long"_pair_class2.html, @@ -679,6 +683,7 @@ potentials. Click on the style itself for a full description: "lj/cut/coul/debye"_pair_lj.html, "lj/cut/coul/dsf"_pair_lj.html, "lj/cut/coul/long"_pair_lj.html, +"lj/cut/coul/msm"_pair_lj.html, "lj/long/coul/long"_pair_lj_long.html, "lj/cut/tip4p/long"_pair_lj.html, "lj/long/tip4p/long"_pair_lj_long.html, @@ -744,6 +749,7 @@ package"_Section_accelerate.html. "born/coul/long/cuda"_pair_born.html, "born/coul/long/gpu"_pair_born.html, "born/coul/long/omp"_pair_born.html, +"born/coul/msm/omp"_pair_born.html, "born/coul/wolf/gpu"_pair_born.html, "born/coul/wolf/omp"_pair_born.html, "born/gpu"_pair_born.html, @@ -756,6 +762,7 @@ package"_Section_accelerate.html. "buck/coul/long/cuda"_pair_buck.html, "buck/coul/long/gpu"_pair_buck.html, "buck/coul/long/omp"_pair_buck.html, +"buck/coul/msm/omp"_pair_buck.html, "buck/cuda"_pair_buck.html, "buck/long/coul/long/omp"_pair_buck_long.html, "buck/gpu"_pair_buck.html, @@ -768,6 +775,7 @@ package"_Section_accelerate.html. "coul/dsf/gpu"_pair_coul.html, "coul/long/gpu"_pair_coul.html, "coul/long/omp"_pair_coul.html, +"coul/msm/omp"_pair_coul.html, "coul/wolf"_pair_coul.html, "dipole/cut/gpu"_pair_dipole.html, "dipole/cut/omp"_pair_dipole.html, @@ -809,13 +817,12 @@ package"_Section_accelerate.html. "lj/charmm/coul/long/gpu"_pair_charmm.html, "lj/charmm/coul/long/omp"_pair_charmm.html, "lj/charmm/coul/long/opt"_pair_charmm.html, -"lj/charmm/coul/pppm/omp"_pair_charmm.html, "lj/class2/coul/cut/cuda"_pair_class2.html, "lj/class2/coul/cut/omp"_pair_class2.html, "lj/class2/coul/long/cuda"_pair_class2.html, "lj/class2/coul/long/gpu"_pair_class2.html, -"lj/class2/coul/pppm/omp"_pair_class2.html, "lj/class2/coul/long/omp"_pair_class2.html, +"lj/class2/coul/msm/omp"_pair_class2.html, "lj/class2/cuda"_pair_class2.html, "lj/class2/gpu"_pair_class2.html, "lj/class2/omp"_pair_class2.html, @@ -831,7 +838,7 @@ package"_Section_accelerate.html. "lj/cut/coul/long/gpu"_pair_lj.html, "lj/cut/coul/long/omp"_pair_lj.html, "lj/cut/coul/long/opt"_pair_lj.html, -"lj/cut/coul/pppm/omp"_pair_lj.html, +"lj/cut/coul/msm/opt"_pair_lj.html, "lj/cut/cuda"_pair_lj.html, "lj/cut/experimental/cuda"_pair_lj.html, "lj/cut/gpu"_pair_lj.html, @@ -1065,6 +1072,7 @@ built with the "appropriate accelerated package"_Section_accelerate.html. "ewald/omp"_kspace_style.html, +"msm/omp"_kspace_style.html, "pppm/cuda"_kspace_style.html, "pppm/gpu"_kspace_style.html, "pppm/omp"_kspace_style.html, diff --git a/doc/Section_tools.html b/doc/Section_tools.html index cb60dcc14c..991a536ad3 100644 --- a/doc/Section_tools.html +++ b/doc/Section_tools.html @@ -54,6 +54,7 @@ own sub-directories with their own Makefiles.
  • eff
  • emacs
  • ipp +
  • kate
  • lmp2arc
  • lmp2cfg
  • lmp2vmd @@ -224,6 +225,17 @@ tools/createatoms tool's input file.

    +

    kate tool +

    +

    The file in the tools/kate directory is an add-on to the Kate editor +in the KDE suite that allow syntax highlighting of LAMMPS input +scripts. See the README.txt file for details. +

    +

    The file was provided by Alessandro Luigi Sellerio +(alessandro.sellerio at ieni.cnr.it). +

    +
    +

    lmp2arc tool

    The lmp2arc sub-directory contains a tool for converting LAMMPS output diff --git a/doc/Section_tools.txt b/doc/Section_tools.txt index 2d1a1d3fd5..ff9e807613 100644 --- a/doc/Section_tools.txt +++ b/doc/Section_tools.txt @@ -50,6 +50,7 @@ own sub-directories with their own Makefiles. "eff"_#eff "emacs"_#emacs "ipp"_#ipp +"kate"_#kate "lmp2arc"_#arc "lmp2cfg"_#cfg "lmp2vmd"_#vmd @@ -220,6 +221,17 @@ tools/createatoms tool's input file. :line +kate tool :h4,link(kate) + +The file in the tools/kate directory is an add-on to the Kate editor +in the KDE suite that allow syntax highlighting of LAMMPS input +scripts. See the README.txt file for details. + +The file was provided by Alessandro Luigi Sellerio +(alessandro.sellerio at ieni.cnr.it). + +:line + lmp2arc tool :h4,link(arc) The lmp2arc sub-directory contains a tool for converting LAMMPS output diff --git a/doc/fix_adapt.html b/doc/fix_adapt.html index cfbf36373b..28b0d9cb40 100644 --- a/doc/fix_adapt.html +++ b/doc/fix_adapt.html @@ -42,9 +42,8 @@ 

      scale value = no or yes
     no = the variable value is the new setting
-    yes = the variable value multiplies the original setting 
-
    -
      reset value = no or yes
+    yes = the variable value multiplies the original setting
+  reset value = no or yes
     no = values will remain altered at the end of a run
     yes = reset altered values to their original values at the end of a run
    @@ -65,7 +64,11 @@ attributes which can be varied by this fix are discussed below. Many other fixes can also be used to time-vary simulation parameters, e.g. the "fix deform" command will change the simulation box size/shape and the "fix move" command will change atom positions and -velocities in a prescribed manner. +velocities in a prescribed manner. Also note that many commands allow +variables as arguments for specific parameters, if described in that +manner on their doc pages. An equal-style variable can calculate a +time-dependent quantity, so this is another way to vary a simulation +parameter over time.

    If N is specified as 0, the specified attributes are only changed once, before the simulation begins. This is all that is needed if the diff --git a/doc/fix_adapt.txt b/doc/fix_adapt.txt index 6c7b6ef356..bd9bc5a9a7 100644 --- a/doc/fix_adapt.txt +++ b/doc/fix_adapt.txt @@ -31,7 +31,7 @@ zero or more keyword/value pairs may be appended :l keyword = {scale} or {reset} :l {scale} value = {no} or {yes} {no} = the variable value is the new setting - {yes} = the variable value multiplies the original setting :pre + {yes} = the variable value multiplies the original setting {reset} value = {no} or {yes} {no} = values will remain altered at the end of a run {yes} = reset altered values to their original values at the end of a run :pre @@ -52,7 +52,11 @@ attributes which can be varied by this fix are discussed below. Many other fixes can also be used to time-vary simulation parameters, e.g. the "fix deform" command will change the simulation box size/shape and the "fix move" command will change atom positions and -velocities in a prescribed manner. +velocities in a prescribed manner. Also note that many commands allow +variables as arguments for specific parameters, if described in that +manner on their doc pages. An equal-style variable can calculate a +time-dependent quantity, so this is another way to vary a simulation +parameter over time. If {N} is specified as 0, the specified attributes are only changed once, before the simulation begins. This is all that is needed if the diff --git a/doc/fix_wall.html b/doc/fix_wall.html index 5e8f1546d9..281d36a005 100644 --- a/doc/fix_wall.html +++ b/doc/fix_wall.html @@ -29,14 +29,18 @@

  • face = xlo or xhi or ylo or yhi or zlo or zhi -
      args = coord epsilon sigma cutoff
+
  •   args = coord epsilon sigma cutoff
     coord = position of wall = EDGE or constant or variable
       EDGE = current lo or hi edge of simulation box
       constant = number like 0.0 or -30.0 (distance units)
       variable = equal-style variable like v_x or v_wiggle
     epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
-    sigma = size factor for wall-particle interaction (distance units)
-    cutoff = distance from wall at which wall-particle interaction is cut off (distance units) 
+      epsilon can be a variable (see below) 
+
+
  •     sigma = size factor for wall-particle interaction (distance units)
+      sigma can be a variable (see below) 
+
+
        cutoff = distance from wall at which wall-particle interaction is cut off (distance units) 
 
    
 
  • zero or more keyword/value pairs may be appended 
 
@@ -47,9 +51,8 @@
     box = the wall position is defined in simulation box units
   fld value = yes or no
     yes = invoke the wall constraint to be compatible with implicit FLD
-    no = invoke the wall constraint in the normal way 
-
    • -
      pbc value = yes or no
+    no = invoke the wall constraint in the normal way
+  pbc value = yes or no
     yes = allow periodic boundary in a wall dimension
     no = require non-perioidic boundaries in any wall dimension
    @@ -144,6 +147,16 @@ constant K, and has units (energy/distance^2). The input parameter spring is at the cutoff. This is a repulsive-only spring since the interaction is truncated at the cutoff

    +

    For any wall, the epsilon and/or sigma parameter can be specified +as an equal-style variable, in which case it should be +specified as v_name, where name is the variable name. As with a +variable wall position, the variable is evaluated each timestep and +the result becomes the current epsilon or sigma of the wall. +Equal-style variables can specify formulas with various mathematical +functions, and include thermo_style command +keywords for the simulation box parameters and timestep and elapsed +time. Thus it is easy to specify a time-dependent wall interaction. +

    IMPORTANT NOTE: For all of the styles, you must insure that r is always > 0 for all particles in the group, or LAMMPS will generate an error. This means you cannot start your simulation with particles at @@ -194,7 +207,8 @@ want.

    Here are examples of variable definitions that move the wall position in a time-dependent fashion using equal-style -variables. +variables. The wall interaction parameters (epsilon, +sigma) could be varied with additional variable definitions. 

    variable ramp equal ramp(0,10)
 fix 1 all wall xlo v_ramp 1.0 1.0 2.5 
diff --git a/doc/fix_wall.txt b/doc/fix_wall.txt
index 3874587bd0..803aff618e 100644
--- a/doc/fix_wall.txt
+++ b/doc/fix_wall.txt
@@ -25,7 +25,9 @@ face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l
       constant = number like 0.0 or -30.0 (distance units)
       variable = "equal-style variable"_variable.html like v_x or v_wiggle
     epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
+      epsilon can be a variable (see below) :l
     sigma = size factor for wall-particle interaction (distance units)
+      sigma can be a variable (see below) :l
     cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre
 zero or more keyword/value pairs may be appended :l
 keyword = {units} or {fld} :l
@@ -34,7 +36,7 @@ keyword = {units} or {fld} :l
     {box} = the wall position is defined in simulation box units
   {fld} value = {yes} or {no}
     {yes} = invoke the wall constraint to be compatible with implicit FLD
-    {no} = invoke the wall constraint in the normal way :pre
+    {no} = invoke the wall constraint in the normal way
   {pbc} value = {yes} or {no}
     {yes} = allow periodic boundary in a wall dimension
     {no} = require non-perioidic boundaries in any wall dimension :pre
@@ -129,6 +131,16 @@ constant K, and has units (energy/distance^2).  The input parameter
 spring is at the {cutoff}.  This is a repulsive-only spring since the
 interaction is truncated at the {cutoff}
 
+For any wall, the {epsilon} and/or {sigma} parameter can be specified
+as an "equal-style variable"_variable.html, in which case it should be
+specified as v_name, where name is the variable name.  As with a
+variable wall position, the variable is evaluated each timestep and
+the result becomes the current epsilon or sigma of the wall.
+Equal-style variables can specify formulas with various mathematical
+functions, and include "thermo_style"_thermo_style.html command
+keywords for the simulation box parameters and timestep and elapsed
+time.  Thus it is easy to specify a time-dependent wall interaction.
+
 IMPORTANT NOTE: For all of the styles, you must insure that r is
 always > 0 for all particles in the group, or LAMMPS will generate an
 error.  This means you cannot start your simulation with particles at
@@ -179,7 +191,8 @@ want.
 
 Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-"variables"_variable.html.
+"variables"_variable.html.  The wall interaction parameters (epsilon,
+sigma) could be varied with additional variable definitions.
 
 variable ramp equal ramp(0,10)
 fix 1 all wall xlo v_ramp 1.0 1.0 2.5 :pre
diff --git a/doc/kspace_style.html b/doc/kspace_style.html
index c1f33d20c1..0042ff4e95 100644
--- a/doc/kspace_style.html
+++ b/doc/kspace_style.html
@@ -15,7 +15,7 @@
 
    
 
    kspace_style style value 
 
    
-
    +
    pair_style buck/coul/msm 10.0
+pair_style buck/coul/msm 10.0 8.0
+pair_coeff * * 100.0 1.5 200.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0 
+

    Description:

    The buck style computes a Buckingham potential (exp/6 instead of @@ -76,20 +88,20 @@ Lennard-Jones 12/6) given by

    where rho is an ionic-pair dependent length parameter, and Rc is the cutoff.

    -

    The buck/coul/cut and buck/coul/long styles add a Coulombic term -as described for the lj/cut pair styles. For -buck/coul/long, an additional damping factor is applied to the -Coulombic term so it can be used in conjunction with the -kspace_style command and its ewald or pppm -option. The Coulombic cutoff specified for this style means that -pairwise interactions within this distance are computed directly; +

    The styles with coul/cut or coul/long or coul/msm add a +Coulombic term as described for the lj/cut pair styles. +For buck/coul/long and buc/coul/msm, an additional damping factor +is applied to the Coulombic term so it can be used in conjunction with +the kspace_style command and its ewald or pppm +or msm option. The Coulombic cutoff specified for this style means +that pairwise interactions within this distance are computed directly; interactions outside that distance are computed in reciprocal space.

    If one cutoff is specified for the born/coul/cut and -born/coulk/long styles, it is used for both the A,C and Coulombic -terms. If two cutoffs are specified, the first is used as the cutoff -for the A,C terms, and the second is the cutoff for the Coulombic -term. +born/coul/long and born/coul/msm styles, it is used for both the +A,C and Coulombic terms. If two cutoffs are specified, the first is +used as the cutoff for the A,C terms, and the second is the cutoff for +the Coulombic term.

    Note that these potentials are related to the Born-Mayer-Huggins potential. diff --git a/doc/pair_buck.txt b/doc/pair_buck.txt index f2d2b22650..1b8c02789d 100644 --- a/doc/pair_buck.txt +++ b/doc/pair_buck.txt @@ -18,12 +18,14 @@ pair_style buck/coul/long command :h3 pair_style buck/coul/long/cuda command :h3 pair_style buck/coul/long/gpu command :h3 pair_style buck/coul/long/omp command :h3 +pair_style buck/coul/msm command :h3 +pair_style buck/coul/msm/omp command :h3 [Syntax:] pair_style style args :pre -style = {buck} or {buck/coul/cut} or {buck/coul/long} +style = {buck} or {buck/coul/cut} or {buck/coul/long} or {buck/coul/msm} args = list of arguments for a particular style :ul {buck} args = cutoff cutoff = global cutoff for Buckingham interactions (distance units) @@ -31,6 +33,9 @@ args = list of arguments for a particular style :ul cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) {buck/coul/long} args = cutoff (cutoff2) + cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + {buck/coul/msm} args = cutoff (cutoff2) cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre @@ -51,6 +56,11 @@ pair_style buck/coul/long 10.0 8.0 pair_coeff * * 100.0 1.5 200.0 pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre +pair_style buck/coul/msm 10.0 +pair_style buck/coul/msm 10.0 8.0 +pair_coeff * * 100.0 1.5 200.0 +pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre + [Description:] The {buck} style computes a Buckingham potential (exp/6 instead of @@ -61,20 +71,20 @@ Lennard-Jones 12/6) given by where rho is an ionic-pair dependent length parameter, and Rc is the cutoff. -The {buck/coul/cut} and {buck/coul/long} styles add a Coulombic term -as described for the "lj/cut"_pair_lj.html pair styles. For -{buck/coul/long}, an additional damping factor is applied to the -Coulombic term so it can be used in conjunction with the -"kspace_style"_kspace_style.html command and its {ewald} or {pppm} -option. The Coulombic cutoff specified for this style means that -pairwise interactions within this distance are computed directly; +The styles with {coul/cut} or {coul/long} or {coul/msm} add a +Coulombic term as described for the "lj/cut"_pair_lj.html pair styles. +For {buck/coul/long} and {buc/coul/msm}, an additional damping factor +is applied to the Coulombic term so it can be used in conjunction with +the "kspace_style"_kspace_style.html command and its {ewald} or {pppm} +or {msm} option. The Coulombic cutoff specified for this style means +that pairwise interactions within this distance are computed directly; interactions outside that distance are computed in reciprocal space. If one cutoff is specified for the {born/coul/cut} and -{born/coulk/long} styles, it is used for both the A,C and Coulombic -terms. If two cutoffs are specified, the first is used as the cutoff -for the A,C terms, and the second is the cutoff for the Coulombic -term. +{born/coul/long} and {born/coul/msm} styles, it is used for both the +A,C and Coulombic terms. If two cutoffs are specified, the first is +used as the cutoff for the A,C terms, and the second is the cutoff for +the Coulombic term. Note that these potentials are related to the "Born-Mayer-Huggins potential"_pair_born.html. diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html index 76a844a12d..76081e24c3 100644 --- a/doc/pair_charmm.html +++ b/doc/pair_charmm.html @@ -31,11 +31,15 @@

    pair_style lj/charmm/coul/long/omp command

    +

    pair_style lj/charmm/coul/msm command +

    +

    pair_style lj/charmm/coul/msm/omp command +

    Syntax: 

    pair_style style args
    -