lammps/doc/pair_lj_expand.txt

"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/expand command :h3
pair_style lj/expand/cuda command :h3
pair_style lj/expand/gpu command :h3
pair_style lj/expand/omp command :h3

[Syntax:]

pair_style lj/expand cutoff :pre

cutoff = global cutoff for lj/expand interactions (distance units) :ul

[Examples:]

pair_style lj/expand 2.5
pair_coeff * * 1.0 1.0 0.5
pair_coeff 1 1 1.0 1.0 -0.2 2.0 :pre

[Description:]

Style {lj/expand} computes a LJ interaction with a distance shifted by
delta which can be useful when particles are of different sizes, since
it is different that using different sigma values in a standard LJ
formula:

:c,image(Eqs/pair_lj_expand.jpg)

Rc is the cutoff which does not include the delta distance.  I.e. the
actual force cutoff is the sum of cutoff + delta.

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)
delta (distance units)
cutoff (distance units) :ul

The delta values can be positive or negative.  The last coefficient is
optional.  If not specified, the global LJ cutoff is used.

:line

Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
the same as the corresponding style without the suffix.  They have
been optimized to run faster, depending on your available hardware, as
discussed in "Section_accelerate"_Section_accelerate.html of the
manual.  The accelerated styles take the same arguments and should
produce the same results, except for round-off and precision issues.

These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
packages, respectively.  They are only enabled if LAMMPS was built with
those packages.  See the "Making LAMMPS"_Section_start.html#start_3
section for more info.

You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.

See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.

:line

[Mixing, shift, table, tail correction, restart, rRESPA info]:

For atom type pairs I,J and I != J, the epsilon, sigma, and shift
coefficients and cutoff distance for this pair style can be mixed.
Shift is always mixed via an {arithmetic} rule.  The other
coefficients are mixed according to the pair_modify mix value.  The
default mix value is {geometric}.  See the "pair_modify" command for
details.

This pair style supports the "pair_modify"_pair_modify.html shift
option for the energy of the pair interaction.

The "pair_modify"_pair_modify.html table option is not relevant
for this pair style.

This pair style supports the "pair_modify"_pair_modify.html tail
option for adding a long-range tail correction to the energy and
pressure of the pair interaction.

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:] none

[Related commands:]

"pair_coeff"_pair_coeff.html

[Default:] none