From 744efbc2cd5d89d825d536757907dd2213e080d1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 13 Dec 2011 15:56:58 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7339 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 33 +++++++++++++++++---------------- doc/Section_commands.txt | 2 ++ doc/pair_born.html | 29 ++++++++++++++++++++++++----- doc/pair_born.txt | 28 +++++++++++++++++++++++----- doc/pair_coeff.html | 4 +++- doc/pair_coeff.txt | 4 +++- doc/pair_coul.html | 32 ++++++++++++++++++++++++++++++++ doc/pair_coul.txt | 34 ++++++++++++++++++++++++++++++++-- doc/pair_style.html | 4 +++- doc/pair_style.txt | 4 +++- 10 files changed, 142 insertions(+), 32 deletions(-) diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 916644fab4..7fd5c71b4d 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -415,22 +415,23 @@ potentials. Click on the style itself for a full description:

- - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + +
nonehybridhybrid/overlayadp
airebobornborn/coul/longbrownian
brownian/polybuckbuck/coul/cutbuck/coul/long
colloidcombcoul/cutcoul/debye
coul/longdipole/cutdpddpd/tstat
dsmceameam/alloyeam/fs
eimgaussgaybernegran/hertz/history
gran/hookegran/hooke/historyhbond/dreiding/ljhbond/dreiding/morse
line/ljlj/charmm/coul/charmmlj/charmm/coul/charmm/implicitlj/charmm/coul/long
lj/class2lj/class2/coul/cutlj/class2/coul/longlj/cut
lj/cut/coul/cutlj/cut/coul/debyelj/cut/coul/longlj/cut/coul/long/tip4p
lj/expandlj/gromacslj/gromacs/coul/gromacslj/smooth
lj96/cutlubricatelubricate/polylubricateU
lubricateU/polymeammorseperi/lps
peri/pmbreaxreboresquared
softswtabletersoff
tersoff/zbltri/ljyukawayukawa/colloid +
airebobornborn/coul/longborn/coul/wolf
brownianbrownian/polybuckbuck/coul/cut
buck/coul/longcolloidcombcoul/cut
coul/debyecoul/longcoul/wolfdipole/cut
dpddpd/tstatdsmceam
eam/alloyeam/fseimgauss
gaybernegran/hertz/historygran/hookegran/hooke/history
hbond/dreiding/ljhbond/dreiding/morseline/ljlj/charmm/coul/charmm
lj/charmm/coul/charmm/implicitlj/charmm/coul/longlj/class2lj/class2/coul/cut
lj/class2/coul/longlj/cutlj/cut/coul/cutlj/cut/coul/debye
lj/cut/coul/longlj/cut/coul/long/tip4plj/expandlj/gromacs
lj/gromacs/coul/gromacslj/smoothlj96/cutlubricate
lubricate/polylubricateUlubricateU/polymeam
morseperi/lpsperi/pmbreax
reboresquaredsoftsw
tabletersofftersoff/zbltri/lj
yukawayukawa/colloid

These are pair styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index b767c220e6..75d93315a1 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -620,6 +620,7 @@ potentials. Click on the style itself for a full description: "airebo"_pair_airebo.html, "born"_pair_born.html, "born/coul/long"_pair_born.html, +"born/coul/wolf"_pair_born.html, "brownian"_pair_brownian.html, "brownian/poly"_pair_brownian.html, "buck"_pair_buck.html, @@ -630,6 +631,7 @@ potentials. Click on the style itself for a full description: "coul/cut"_pair_coul.html, "coul/debye"_pair_coul.html, "coul/long"_pair_coul.html, +"coul/wolf"_pair_coul.html, "dipole/cut"_pair_dipole.html, "dpd"_pair_dpd.html, "dpd/tstat"_pair_dpd.html, diff --git a/doc/pair_born.html b/doc/pair_born.html index e5d4038a78..e2f84b4844 100644 --- a/doc/pair_born.html +++ b/doc/pair_born.html @@ -19,6 +19,8 @@

pair_style born/coul/long/omp command

+

pair_style born/coul/wolf command +

Syntax: 

pair_style style args 
@@ -29,6 +31,10 @@
 
  born args = cutoff
     cutoff = global cutoff for non-Coulombic interactions (distance units)
   born/coul/long args = cutoff (cutoff2)
+    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  born/coul/wolf args = alpha cutoff (cutoff2)
+    alpha = damping parameter (inverse distance units)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units) 
 

@@ -43,6 +49,11 @@ pair_style born/coul/long 10.0 8.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
+
pair_style born/coul/wolf 0.25 10.0
+pair_style born/coul/wolf 0.25 10.0 9.0
+pair_coeff * * 6.08 0.317 2.340 24.18 11.51
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+

Description:

The born style computes the Born-Mayer-Huggins or Tosi/Fumi @@ -54,13 +65,21 @@ potential described in (Fumi and Tosi), given by ionic-pair dependent length parameter, and Rc is the cutoff.

The born/coul/long style adds a Coulombic term as described for the -lj/cut pair styles. An additional damping factor is -applied to the Coulombic term so it can be used in conjunction with +coul/long pair style. 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; interactions outside that distance are computed in reciprocal space.

+

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

+

The born/coul/wolf style adds a Coulombic term as described for the +Wolf potential in the coul/wolf pair style. +

If one cutoff is specified for the born/coulk/long style, it is used for both the A,C,D and Coulombic terms. If two cutoffs are specified, the first is used as the cutoff for the A,C,D terms, and the second is @@ -87,9 +106,9 @@ commands, or by mixing as described below:

The last coefficient is optional. If not specified, the global A,C,D cutoff specified in the pair_style command is used.

-

For buck/coul/long no Coulombic cutoff can be specified for an -individual I,J type pair. All type pairs use the same global -Coulombic cutoff specified in the pair_style command. +

For buck/coul/long and born/coul/wolf no Coulombic cutoff can be +specified for an individual I,J type pair. All type pairs use the +same global Coulombic cutoff specified in the pair_style command.

diff --git a/doc/pair_born.txt b/doc/pair_born.txt index 652e7b4dda..ec1e4f654c 100644 --- a/doc/pair_born.txt +++ b/doc/pair_born.txt @@ -12,6 +12,7 @@ pair_style born/omp command :h3 pair_style born/coul/long command :h3 pair_style born/coul/long/cuda command :h3 pair_style born/coul/long/omp command :h3 +pair_style born/coul/wolf command :h3 [Syntax:] @@ -22,6 +23,10 @@ args = list of arguments for a particular style :ul {born} args = cutoff cutoff = global cutoff for non-Coulombic interactions (distance units) {born/coul/long} args = cutoff (cutoff2) + cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) + cutoff2 = global cutoff for Coulombic (optional) (distance units) + {born/coul/wolf} args = alpha cutoff (cutoff2) + alpha = damping parameter (inverse distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre @@ -36,6 +41,11 @@ pair_style born/coul/long 10.0 8.0 pair_coeff * * 6.08 0.317 2.340 24.18 11.51 pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre +pair_style born/coul/wolf 0.25 10.0 +pair_style born/coul/wolf 0.25 10.0 9.0 +pair_coeff * * 6.08 0.317 2.340 24.18 11.51 +pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre + [Description:] The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi @@ -47,13 +57,21 @@ where sigma is an interaction-dependent length parameter, rho is an ionic-pair dependent length parameter, and Rc is the cutoff. The {born/coul/long} style adds a Coulombic term as described for the -"lj/cut"_pair_lj.html pair styles. An additional damping factor is -applied to the Coulombic term so it can be used in conjunction with +"coul/long"_pair_coul.html pair style. 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; interactions outside that distance are computed in reciprocal space. +If one cutoff is specified for the {born/coul/long} style, it is used +for both the A,C,D and Coulombic terms. If two cutoffs are specified, +the first is used as the cutoff for the A,C,D terms, and the second is +the cutoff for the Coulombic term. + +The {born/coul/wolf} style adds a Coulombic term as described for the +Wolf potential in the "coul/wolf"_pair_coul.html pair style. + If one cutoff is specified for the {born/coulk/long} style, it is used for both the A,C,D and Coulombic terms. If two cutoffs are specified, the first is used as the cutoff for the A,C,D terms, and the second is @@ -80,9 +98,9 @@ The second coefficient, rho, must be greater than zero. The last coefficient is optional. If not specified, the global A,C,D cutoff specified in the pair_style command is used. -For {buck/coul/long} no Coulombic cutoff can be specified for an -individual I,J type pair. All type pairs use the same global -Coulombic cutoff specified in the pair_style command. +For {buck/coul/long} and {born/coul/wolf} no Coulombic cutoff can be +specified for an individual I,J type pair. All type pairs use the +same global Coulombic cutoff specified in the pair_style command. :line diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html index 1c9c6777ec..0ac1a684b6 100644 --- a/doc/pair_coeff.html +++ b/doc/pair_coeff.html @@ -90,7 +90,8 @@ the pair_style command, and coefficients specified by the associated