forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7339 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
adbeb0277b
commit
744efbc2cd
|
|
@ -415,22 +415,23 @@ potentials. Click on the style itself for a full description:
|
|||
</P>
|
||||
<DIV ALIGN=center><TABLE BORDER=1 >
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo</A></TD><TD ><A HREF = "pair_born.html">born</A></TD><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_brownian.html">brownian</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian/poly</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_colloid.html">colloid</A></TD><TD ><A HREF = "pair_comb.html">comb</A></TD><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_line_lj.html">line/lj</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj96.html">lj96/cut</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate/poly</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_peri.html">peri/lps</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD><TD ><A HREF = "pair_airebo.html">rebo</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo</A></TD><TD ><A HREF = "pair_born.html">born</A></TD><TD ><A HREF = "pair_born.html">born/coul/long</A></TD><TD ><A HREF = "pair_born.html">born/coul/wolf</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_brownian.html">brownian</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly</A></TD><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD><TD ><A HREF = "pair_comb.html">comb</A></TD><TD ><A HREF = "pair_coul.html">coul/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eim.html">eim</A></TD><TD ><A HREF = "pair_gauss.html">gauss</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse</A></TD><TD ><A HREF = "pair_line_lj.html">line/lj</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate/poly</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_peri.html">peri/lps</A></TD><TD ><A HREF = "pair_peri.html">peri/pmb</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj</A></TD></TR>
|
||||
<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid</A>
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
<P>These are pair styles contributed by users, which can be used if
|
||||
|
|
|
|||
|
|
@ -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,
|
||||
|
|
|
|||
|
|
@ -19,6 +19,8 @@
|
|||
</H3>
|
||||
<H3>pair_style born/coul/long/omp command
|
||||
</H3>
|
||||
<H3>pair_style born/coul/wolf command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style style args
|
||||
|
|
@ -31,6 +33,10 @@
|
|||
<I>born/coul/long</I> 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)
|
||||
<I>born/coul/wolf</I> 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>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
|
|
@ -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
|
||||
</PRE>
|
||||
<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>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>The <I>born</I> style computes the Born-Mayer-Huggins or Tosi/Fumi
|
||||
|
|
@ -54,13 +65,21 @@ potential described in <A HREF = "#FumiTosi">(Fumi and Tosi)</A>, given by
|
|||
ionic-pair dependent length parameter, and Rc is the cutoff.
|
||||
</P>
|
||||
<P>The <I>born/coul/long</I> style adds a Coulombic term as described for the
|
||||
<A HREF = "pair_lj.html">lj/cut</A> pair styles. An additional damping factor is
|
||||
applied to the Coulombic term so it can be used in conjunction with
|
||||
<A HREF = "pair_coul.html">coul/long</A> pair style. An additional damping factor
|
||||
is applied to the Coulombic term so it can be used in conjunction with
|
||||
the <A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
|
||||
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.
|
||||
</P>
|
||||
<P>If one cutoff is specified for the <I>born/coul/long</I> 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.
|
||||
</P>
|
||||
<P>The <I>born/coul/wolf</I> style adds a Coulombic term as described for the
|
||||
Wolf potential in the <A HREF = "pair_coul.html">coul/wolf</A> pair style.
|
||||
</P>
|
||||
<P>If one cutoff is specified for the <I>born/coulk/long</I> 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:
|
|||
<P>The last coefficient is optional. If not specified, the global A,C,D
|
||||
cutoff specified in the pair_style command is used.
|
||||
</P>
|
||||
<P>For <I>buck/coul/long</I> 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.
|
||||
<P>For <I>buck/coul/long</I> and <I>born/coul/wolf</I> 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.
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
|
|
@ -90,7 +90,8 @@ the pair_style command, and coefficients specified by the associated
|
|||
<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
|
||||
<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
|
||||
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulomb
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/wolf</A> - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_brownian.html">pair_style brownian</A> - Brownian potential for Fast Lubrication Dynamics
|
||||
<LI><A HREF = "pair_brownian.html">pair_style brownian/poly</A> - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
|
||||
|
|
@ -101,6 +102,7 @@ the pair_style command, and coefficients specified by the associated
|
|||
<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/wolf</A> - Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> - point dipoles with cutoff
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> - DPD thermostatting
|
||||
|
|
|
|||
|
|
@ -87,7 +87,8 @@ the pair_style command, and coefficients specified by the associated
|
|||
"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulomb
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
|
||||
"pair_style born/coul/wolf"_pair_born.html - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
"pair_style brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics
|
||||
"pair_style brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
"pair_style buck"_pair_buck.html - Buckingham potential
|
||||
|
|
@ -98,6 +99,7 @@ the pair_style command, and coefficients specified by the associated
|
|||
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential
|
||||
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
|
||||
"pair_style coul/long"_pair_coul.html - long-range Coulombic potential
|
||||
"pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential
|
||||
"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff
|
||||
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
|
||||
"pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting
|
||||
|
|
|
|||
|
|
@ -23,15 +23,19 @@
|
|||
</H3>
|
||||
<H3>pair_style coul/long/gpu command
|
||||
</H3>
|
||||
<H3>pair_style coul/wolf command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style coul/cut cutoff
|
||||
pair_style coul/debye kappa cutoff
|
||||
pair_style coul/long cutoff
|
||||
pair_style coul/long/gpu cutoff
|
||||
pair_sytle coul/wolf alpha cutoff
|
||||
</PRE>
|
||||
<UL><LI>cutoff = global cutoff for Coulombic interactions
|
||||
<LI>kappa = Debye length (inverse distance units)
|
||||
<LI>alpha = damping parameter (inverse distance units)
|
||||
</UL>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
|
|
@ -46,6 +50,9 @@ pair_coeff 2 2 3.5
|
|||
<PRE>pair_style coul/long 10.0
|
||||
pair_coeff * *
|
||||
</PRE>
|
||||
<P>pair_style coul/wolf 0.2 9.0
|
||||
pair_coeff * *
|
||||
</P>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>The <I>coul/cut</I> style computes the standard Coulombic interaction
|
||||
|
|
@ -66,6 +73,24 @@ Coulombic term, given by
|
|||
<P>where kappa is the Debye length. This potential is another way to
|
||||
mimic the screening effect of a polar solvent.
|
||||
</P>
|
||||
<P>Style <I>coul/wolf</I> computes Coulombic interactions via the Wolf
|
||||
summation method, described in <A HREF = "#Wolf">Wolf</A>, given by:
|
||||
</P>
|
||||
<CENTER><IMG SRC = "Eqs/pair_coul_wolf.jpg">
|
||||
</CENTER>
|
||||
<P>where <I>alpha</I> is the damping parameter, and erc() and erfc() are
|
||||
error-fuction and complementary error-function terms. This potential
|
||||
is essentially a short-range, spherically-truncated,
|
||||
charge-neutralized, shifted, pairwise <I>1/r</I> summation. With a
|
||||
manipulation of adding and substracting a self term (for i = j) to the
|
||||
first and second term on the right-hand-side, respectively, and a
|
||||
small enough <I>alpha</I> damping parameter, the second term shrinks and
|
||||
the potential becomes a rapidly-converging real-space summation. With
|
||||
a long enough cutoff and small enough alpha parameter, the energy and
|
||||
forces calcluated by the Wolf summation method approach those of the
|
||||
Ewald sum. So it is a means of getting effective long-range
|
||||
interactions with a short-range potential.
|
||||
</P>
|
||||
<P>Style <I>coul/long</I> computes the same Coulombic interactions as style
|
||||
<I>coul/cut</I> except that an additional damping factor is applied so it
|
||||
can be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
|
||||
|
|
@ -161,4 +186,11 @@ hybrid/overlay</A>
|
|||
</P>
|
||||
<P><B>Default:</B> none
|
||||
</P>
|
||||
<HR>
|
||||
|
||||
<A NAME = "Wolf"></A>
|
||||
|
||||
<P><B>(Wolf)</B> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
|
||||
Phys, 110, 8254 (1999).
|
||||
</P>
|
||||
</HTML>
|
||||
|
|
|
|||
|
|
@ -13,16 +13,19 @@ pair_style coul/debye/omp command :h3
|
|||
pair_style coul/long command :h3
|
||||
pair_style coul/long/omp command :h3
|
||||
pair_style coul/long/gpu command :h3
|
||||
pair_style coul/wolf command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style coul/cut cutoff
|
||||
pair_style coul/debye kappa cutoff
|
||||
pair_style coul/long cutoff
|
||||
pair_style coul/long/gpu cutoff :pre
|
||||
pair_style coul/long/gpu cutoff
|
||||
pair_sytle coul/wolf alpha cutoff :pre
|
||||
|
||||
cutoff = global cutoff for Coulombic interactions
|
||||
kappa = Debye length (inverse distance units) :ul
|
||||
kappa = Debye length (inverse distance units)
|
||||
alpha = damping parameter (inverse distance units) :ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
|
|
@ -37,6 +40,9 @@ pair_coeff 2 2 3.5 :pre
|
|||
pair_style coul/long 10.0
|
||||
pair_coeff * * :pre
|
||||
|
||||
pair_style coul/wolf 0.2 9.0
|
||||
pair_coeff * *
|
||||
|
||||
[Description:]
|
||||
|
||||
The {coul/cut} style computes the standard Coulombic interaction
|
||||
|
|
@ -57,6 +63,24 @@ Coulombic term, given by
|
|||
where kappa is the Debye length. This potential is another way to
|
||||
mimic the screening effect of a polar solvent.
|
||||
|
||||
Style {coul/wolf} computes Coulombic interactions via the Wolf
|
||||
summation method, described in "Wolf"_#Wolf, given by:
|
||||
|
||||
:c,image(Eqs/pair_coul_wolf.jpg)
|
||||
|
||||
where {alpha} is the damping parameter, and erc() and erfc() are
|
||||
error-fuction and complementary error-function terms. This potential
|
||||
is essentially a short-range, spherically-truncated,
|
||||
charge-neutralized, shifted, pairwise {1/r} summation. With a
|
||||
manipulation of adding and substracting a self term (for i = j) to the
|
||||
first and second term on the right-hand-side, respectively, and a
|
||||
small enough {alpha} damping parameter, the second term shrinks and
|
||||
the potential becomes a rapidly-converging real-space summation. With
|
||||
a long enough cutoff and small enough alpha parameter, the energy and
|
||||
forces calcluated by the Wolf summation method approach those of the
|
||||
Ewald sum. So it is a means of getting effective long-range
|
||||
interactions with a short-range potential.
|
||||
|
||||
Style {coul/long} computes the same Coulombic interactions as style
|
||||
{coul/cut} except that an additional damping factor is applied so it
|
||||
can be used in conjunction with the "kspace_style"_kspace_style.html
|
||||
|
|
@ -151,3 +175,9 @@ for more info.
|
|||
hybrid/overlay"_pair_hybrid.html
|
||||
|
||||
[Default:] none
|
||||
|
||||
:line
|
||||
|
||||
:link(Wolf)
|
||||
[(Wolf)] D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
|
||||
Phys, 110, 8254 (1999).
|
||||
|
|
|
|||
|
|
@ -92,7 +92,8 @@ the pair_style command, and coefficients specified by the associated
|
|||
<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
|
||||
<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
|
||||
<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulomb
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
|
||||
<LI><A HREF = "pair_born.html">pair_style born/coul/wolf</A> - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_brownian.html">pair_style brownian</A> - Brownian potential for Fast Lubrication Dynamics
|
||||
<LI><A HREF = "pair_brownian.html">pair_style brownian/poly</A> - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
|
||||
|
|
@ -103,6 +104,7 @@ the pair_style command, and coefficients specified by the associated
|
|||
<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
|
||||
<LI><A HREF = "pair_coul.html">pair_style coul/wolf</A> - Coulombics via Wolf potential
|
||||
<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> - point dipoles with cutoff
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
|
||||
<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> - DPD thermostatting
|
||||
|
|
|
|||
|
|
@ -89,7 +89,8 @@ the pair_style command, and coefficients specified by the associated
|
|||
"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
|
||||
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
|
||||
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulomb
|
||||
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
|
||||
"pair_style born/coul/wolf"_pair_born.html - Born-Mayer-Huggins with Coulombics via Wolf potential
|
||||
"pair_style brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics
|
||||
"pair_style brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity
|
||||
"pair_style buck"_pair_buck.html - Buckingham potential
|
||||
|
|
@ -100,6 +101,7 @@ the pair_style command, and coefficients specified by the associated
|
|||
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential
|
||||
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
|
||||
"pair_style coul/long"_pair_coul.html - long-range Coulombic potential
|
||||
"pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential
|
||||
"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff
|
||||
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
|
||||
"pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting
|
||||
|
|
|
|||
Loading…
Reference in New Issue