2011-08-09 07:15:07 +08:00
|
|
|
"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:]
|
|
|
|
|
|
2011-08-27 02:53:00 +08:00
|
|
|
This pair style is part of the USER-MISC package. It is only enabled
|
|
|
|
|
if LAMMPS was built with that package. See the "Making
|
2011-08-26 00:46:23 +08:00
|
|
|
LAMMPS"_Section_start.html#start_3 section for more info.
|
2011-08-09 07:15:07 +08:00
|
|
|
|
|
|
|
|
[Related commands:]
|
|
|
|
|
|
|
|
|
|
"pair_coeff"_pair_coeff.html
|
|
|
|
|
|
|
|
|
|
[Default:] none
|
|
|
|
|
|
|
|
|
|
:line
|
|
|
|
|
|
|
|
|
|
:link(Toxvaerd)
|
|
|
|
|
[(Toxvaerd)] Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
|
