forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6658 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
0df7d9154c
commit
6f1c6fe550
|
|
@ -0,0 +1,96 @@
|
||||||
|
<HTML>
|
||||||
|
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
|
||||||
|
</CENTER>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<HR>
|
||||||
|
|
||||||
|
<H3>pair_style lj/sf command
|
||||||
|
</H3>
|
||||||
|
<P><B>Syntax:</B>
|
||||||
|
</P>
|
||||||
|
<PRE>pair_style lj/sf cutoff
|
||||||
|
</PRE>
|
||||||
|
<UL><LI>cutoff = global cutoff for Lennard-Jones interactions (distance units)
|
||||||
|
</UL>
|
||||||
|
<P><B>Examples:</B>
|
||||||
|
</P>
|
||||||
|
<PRE>pair_style lj/sf 2.5
|
||||||
|
pair_coeff * * 1.0 1.0
|
||||||
|
pair_coeff 1 1 1.0 1.0 3.0
|
||||||
|
</PRE>
|
||||||
|
<P><B>Description:</B>
|
||||||
|
</P>
|
||||||
|
<P>Style <I>lj/sf</I> computes a truncated and force-shifted LJ interaction
|
||||||
|
(Shifted Force Lennard-Jones), so that both the potential and the
|
||||||
|
force go continuously to zero at the cutoff <A HREF = "#Toxvaerd">(Toxvaerd)</A>:
|
||||||
|
</P>
|
||||||
|
<CENTER><IMG SRC = "Eqs/pair_lj_sf.jpg">
|
||||||
|
</CENTER>
|
||||||
|
<P>The following coefficients must be defined for each pair of atoms
|
||||||
|
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
|
||||||
|
above, or in the data file or restart files read by the
|
||||||
|
<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
|
||||||
|
commands, or by mixing as described below:
|
||||||
|
</P>
|
||||||
|
<UL><LI>epsilon (energy units)
|
||||||
|
<LI>sigma (distance units)
|
||||||
|
<LI>cutoff (distance units)
|
||||||
|
</UL>
|
||||||
|
<P>The last coefficient is optional. If not specified, the global
|
||||||
|
LJ cutoff specified in the pair_style command is used.
|
||||||
|
</P>
|
||||||
|
<HR>
|
||||||
|
|
||||||
|
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
|
</P>
|
||||||
|
<P>For atom type pairs I,J and I != J, the epsilon and sigma
|
||||||
|
coefficients and cutoff distance for this pair style can be mixed.
|
||||||
|
Rin is a cutoff value and is mixed like the cutoff. The
|
||||||
|
default mix value is <I>geometric</I>. See the "pair_modify" command for
|
||||||
|
details.
|
||||||
|
</P>
|
||||||
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
|
||||||
|
this pair style, since the pair interaction goes to 0.0 at the cutoff.
|
||||||
|
</P>
|
||||||
|
<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
|
||||||
|
for this pair style.
|
||||||
|
</P>
|
||||||
|
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
||||||
|
tail option for adding long-range tail corrections to energy and
|
||||||
|
pressure, since the energy of the pair interaction is smoothed to 0.0
|
||||||
|
at the cutoff.
|
||||||
|
</P>
|
||||||
|
<P>This pair style writes its information to <A HREF = "restart.html">binary restart
|
||||||
|
files</A>, so pair_style and pair_coeff commands do not need
|
||||||
|
to be specified in an input script that reads a restart file.
|
||||||
|
</P>
|
||||||
|
<P>This pair style can only be used via the <I>pair</I> keyword of the
|
||||||
|
<A HREF = "run_style.html">run_style respa</A> command. It does not support the
|
||||||
|
<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
|
||||||
|
</P>
|
||||||
|
<HR>
|
||||||
|
|
||||||
|
<P><B>Restrictions:</B>
|
||||||
|
</P>
|
||||||
|
<P>This pair style is part of the "user-misc" package. It is only
|
||||||
|
enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
|
||||||
|
LAMMPS</A> section for more info.
|
||||||
|
</P>
|
||||||
|
<P><B>Related commands:</B>
|
||||||
|
</P>
|
||||||
|
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
||||||
|
</P>
|
||||||
|
<P><B>Default:</B> none
|
||||||
|
</P>
|
||||||
|
<HR>
|
||||||
|
|
||||||
|
<A NAME = "Toxvaerd"></A>
|
||||||
|
|
||||||
|
<P><B>(Toxvaerd)</B> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
|
||||||
|
</P>
|
||||||
|
</HTML>
|
||||||
|
|
@ -0,0 +1,90 @@
|
||||||
|
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||||
|
|
||||||
|
:link(lws,http://lammps.sandia.gov)
|
||||||
|
:link(ld,Manual.html)
|
||||||
|
:link(lc,Section_commands.html#comm)
|
||||||
|
|
||||||
|
:line
|
||||||
|
|
||||||
|
pair_style lj/sf command :h3
|
||||||
|
|
||||||
|
[Syntax:]
|
||||||
|
|
||||||
|
pair_style lj/sf cutoff :pre
|
||||||
|
|
||||||
|
cutoff = global cutoff for Lennard-Jones interactions (distance units) :ul
|
||||||
|
|
||||||
|
[Examples:]
|
||||||
|
|
||||||
|
pair_style lj/sf 2.5
|
||||||
|
pair_coeff * * 1.0 1.0
|
||||||
|
pair_coeff 1 1 1.0 1.0 3.0 :pre
|
||||||
|
|
||||||
|
[Description:]
|
||||||
|
|
||||||
|
Style {lj/sf} computes a truncated and force-shifted LJ interaction
|
||||||
|
(Shifted Force Lennard-Jones), so that both the potential and the
|
||||||
|
force go continuously to zero at the cutoff "(Toxvaerd)"_#Toxvaerd:
|
||||||
|
|
||||||
|
:c,image(Eqs/pair_lj_sf.jpg)
|
||||||
|
|
||||||
|
The following coefficients must be defined for each pair of atoms
|
||||||
|
types via the "pair_coeff"_pair_coeff.html command as in the examples
|
||||||
|
above, or in the data file or restart files read by the
|
||||||
|
"read_data"_read_data.html or "read_restart"_read_restart.html
|
||||||
|
commands, or by mixing as described below:
|
||||||
|
|
||||||
|
epsilon (energy units)
|
||||||
|
sigma (distance units)
|
||||||
|
cutoff (distance units) :ul
|
||||||
|
|
||||||
|
The last coefficient is optional. If not specified, the global
|
||||||
|
LJ cutoff specified in the pair_style command is used.
|
||||||
|
|
||||||
|
:line
|
||||||
|
|
||||||
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
|
|
||||||
|
For atom type pairs I,J and I != J, the epsilon and sigma
|
||||||
|
coefficients and cutoff distance for this pair style can be mixed.
|
||||||
|
Rin is a cutoff value and is mixed like the cutoff. The
|
||||||
|
default mix value is {geometric}. See the "pair_modify" command for
|
||||||
|
details.
|
||||||
|
|
||||||
|
The "pair_modify"_pair_modify.html shift option is not relevant for
|
||||||
|
this pair style, since the pair interaction goes to 0.0 at the cutoff.
|
||||||
|
|
||||||
|
The "pair_modify"_pair_modify.html table option is not relevant
|
||||||
|
for this pair style.
|
||||||
|
|
||||||
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
|
tail option for adding long-range tail corrections to energy and
|
||||||
|
pressure, since the energy of the pair interaction is smoothed to 0.0
|
||||||
|
at the cutoff.
|
||||||
|
|
||||||
|
This pair style writes its information to "binary restart
|
||||||
|
files"_restart.html, so pair_style and pair_coeff commands do not need
|
||||||
|
to be specified in an input script that reads a restart file.
|
||||||
|
|
||||||
|
This pair style can only be used via the {pair} keyword of the
|
||||||
|
"run_style respa"_run_style.html command. It does not support the
|
||||||
|
{inner}, {middle}, {outer} keywords.
|
||||||
|
|
||||||
|
:line
|
||||||
|
|
||||||
|
[Restrictions:]
|
||||||
|
|
||||||
|
This pair style is part of the "user-misc" package. It is only
|
||||||
|
enabled if LAMMPS was built with that package. See the "Making
|
||||||
|
LAMMPS"_Section_start.html#2_3 section for more info.
|
||||||
|
|
||||||
|
[Related commands:]
|
||||||
|
|
||||||
|
"pair_coeff"_pair_coeff.html
|
||||||
|
|
||||||
|
[Default:] none
|
||||||
|
|
||||||
|
:line
|
||||||
|
|
||||||
|
:link(Toxvaerd)
|
||||||
|
[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
|
||||||
Loading…
Reference in New Issue