documentation added for born/coul/dsf and born/coul/dsf/cs styles
This commit is contained in:
@ -19,6 +19,8 @@ pair_style born/coul/msm/omp command :h3
|
|||||||
pair_style born/coul/wolf command :h3
|
pair_style born/coul/wolf command :h3
|
||||||
pair_style born/coul/wolf/gpu command :h3
|
pair_style born/coul/wolf/gpu command :h3
|
||||||
pair_style born/coul/wolf/omp command :h3
|
pair_style born/coul/wolf/omp command :h3
|
||||||
|
pair_style born/coul/dsf command :h3
|
||||||
|
pair_style born/coul/dsf/cs command :h3
|
||||||
|
|
||||||
[Syntax:]
|
[Syntax:]
|
||||||
|
|
||||||
@ -37,7 +39,11 @@ args = list of arguments for a particular style :ul
|
|||||||
{born/coul/wolf} args = alpha cutoff (cutoff2)
|
{born/coul/wolf} args = alpha cutoff (cutoff2)
|
||||||
alpha = damping parameter (inverse distance units)
|
alpha = damping parameter (inverse distance units)
|
||||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (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
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||||
|
{born/coul/dsf} or {born/coul/dsf/cs} 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 (distance units) :pre
|
||||||
|
|
||||||
[Examples:]
|
[Examples:]
|
||||||
|
|
||||||
@ -62,6 +68,11 @@ 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 * * 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_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
|
||||||
|
|
||||||
|
pair_style born/coul/dsf 0.1 10.0 12.0
|
||||||
|
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
|
||||||
|
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
|
||||||
|
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi
|
The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi
|
||||||
@ -90,10 +101,15 @@ term.
|
|||||||
The {born/coul/wolf} style adds a Coulombic term as described for the
|
The {born/coul/wolf} style adds a Coulombic term as described for the
|
||||||
Wolf potential in the "coul/wolf"_pair_coul.html pair style.
|
Wolf potential in the "coul/wolf"_pair_coul.html pair style.
|
||||||
|
|
||||||
|
The {born/coul/dsf} style computes the Coulomb contribution
|
||||||
|
with the damped shifted force model as in the
|
||||||
|
"coul/dsf"_pair_coul.html style.
|
||||||
|
|
||||||
Style {born/coul/long/cs} is identical to {born/coul/long} except that
|
Style {born/coul/long/cs} is identical to {born/coul/long} except that
|
||||||
a term is added for the "core/shell model"_Section_howto.html#howto_25
|
a term is added for the "core/shell model"_Section_howto.html#howto_25
|
||||||
to allow charges on core and shell particles to be separated by r =
|
to allow charges on core and shell particles to be separated by r =
|
||||||
0.0.
|
0.0. The same correction is introduced for {born/coul/dsf/cs} style
|
||||||
|
which is identical to {born/coul/dsf}.
|
||||||
|
|
||||||
Note that these potentials are related to the "Buckingham
|
Note that these potentials are related to the "Buckingham
|
||||||
potential"_pair_buck.html.
|
potential"_pair_buck.html.
|
||||||
@ -116,9 +132,10 @@ The second coefficient, rho, must be greater than zero.
|
|||||||
The last coefficient is optional. If not specified, the global A,C,D
|
The last coefficient is optional. If not specified, the global A,C,D
|
||||||
cutoff specified in the pair_style command is used.
|
cutoff specified in the pair_style command is used.
|
||||||
|
|
||||||
For {born/coul/long} and {born/coul/wolf} no Coulombic cutoff can be
|
For {born/coul/long}, {born/coul/wolf} and {born/coul/dsf} no
|
||||||
specified for an individual I,J type pair. All type pairs use the
|
Coulombic cutoff can be specified for an individual I,J type pair.
|
||||||
same global Coulombic cutoff specified in the pair_style command.
|
All type pairs use the same global Coulombic cutoff specified in
|
||||||
|
the pair_style command.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
|||||||
@ -8,19 +8,24 @@
|
|||||||
|
|
||||||
pair_style born/coul/long/cs command :h3
|
pair_style born/coul/long/cs command :h3
|
||||||
pair_style buck/coul/long/cs command :h3
|
pair_style buck/coul/long/cs command :h3
|
||||||
|
pair_style born/coul/dsf/cs command :h3
|
||||||
|
|
||||||
[Syntax:]
|
[Syntax:]
|
||||||
|
|
||||||
pair_style style args :pre
|
pair_style style args :pre
|
||||||
|
|
||||||
style = {born/coul/long/cs} or {buck/coul/long/cs}
|
style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs}
|
||||||
args = list of arguments for a particular style :ul
|
args = list of arguments for a particular style :ul
|
||||||
{born/coul/long/cs} args = cutoff (cutoff2)
|
{born/coul/long/cs} args = cutoff (cutoff2)
|
||||||
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
|
||||||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||||
{buck/coul/long/cs} args = cutoff (cutoff2)
|
{buck/coul/long/cs} args = cutoff (cutoff2)
|
||||||
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
|
||||||
cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||||||
|
{born/coul/dsf/cs} 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 (distance units) :pre
|
||||||
|
|
||||||
[Examples:]
|
[Examples:]
|
||||||
|
|
||||||
@ -32,6 +37,10 @@ pair_style buck/coul/long/cs 10.0 8.0
|
|||||||
pair_coeff * * 100.0 1.5 200.0
|
pair_coeff * * 100.0 1.5 200.0
|
||||||
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
|
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
|
||||||
|
|
||||||
|
pair_style born/coul/dsf/cs 0.1 10.0 12.0
|
||||||
|
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
|
||||||
|
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
These pair styles are designed to be used with the adiabatic
|
These pair styles are designed to be used with the adiabatic
|
||||||
@ -39,7 +48,7 @@ core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham. See
|
|||||||
"Section 6.25"_Section_howto.html#howto_25 of the manual for an
|
"Section 6.25"_Section_howto.html#howto_25 of the manual for an
|
||||||
overview of the model as implemented in LAMMPS.
|
overview of the model as implemented in LAMMPS.
|
||||||
|
|
||||||
These pair styles are identical to the "pair_style
|
The styles with a {coul/long} term are identical to the "pair_style
|
||||||
born/coul/long"_pair_born.html and "pair_style
|
born/coul/long"_pair_born.html and "pair_style
|
||||||
buck/coul/long"_pair_buck.html styles, except they correctly treat the
|
buck/coul/long"_pair_buck.html styles, except they correctly treat the
|
||||||
special case where the distance between two charged core and shell
|
special case where the distance between two charged core and shell
|
||||||
@ -63,6 +72,14 @@ where C is an energy-conversion constant, Qi and Qj are the charges on
|
|||||||
the core and shell, epsilon is the dielectric constant and r_min is the
|
the core and shell, epsilon is the dielectric constant and r_min is the
|
||||||
minimal distance.
|
minimal distance.
|
||||||
|
|
||||||
|
The pair style {born/coul/dsf/cs} is identical to the
|
||||||
|
"pair_style born/coul/dsf"_pair_born.html style, which uses the
|
||||||
|
the damped shifted force model as in "coul/dsf"_pair_coul.html
|
||||||
|
to compute the Coulomb contribution. This approach does not require
|
||||||
|
a long-range solver, thus the only correction is the addition of a
|
||||||
|
minimal distance to avoid the possible r = 0.0 case for a
|
||||||
|
core/shell pair.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
These pair styles are part of the CORESHELL package. They are only
|
These pair styles are part of the CORESHELL package. They are only
|
||||||
|
|||||||
Reference in New Issue
Block a user