"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)

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pair_style gauss command :h3

[Syntax:] 

pair_style gauss cutoff :pre

cutoff = global cutoff for Gauss interactions (distance units) :ul

[Examples:] 

pair_style gauss 12.0 
pair_coeff * * 1.0 0.9
pair_coeff 1 4 1.0 0.9 10.0 :pre

[Description:] 

Style {gauss} computes a tethering potential of the form

:c,image(Eqs/pair_gauss.jpg)

between an atom and its corresponding tether site which will typically
be a frozen atom in the simulation.  Rc is the cutoff.

The following coefficients must be defined for each pair of atom 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:

A (energy units)
B (1/distance^2 units) 
cutoff (distance units) :ul 

The last coefficient is optional. If not specified, the global cutoff
is used.

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

This pair style does not support mixing.  Thus, coefficients for all
I,J pairs must be specified explicitly.

This pair style does not support the "pair_modify"_pair_modify.html
shift option. There is no effect due to the Gaussian well beyond the
cutoff; hence reasonable cutoffs need to be specified.

The "pair_modify"_pair_modify.html table and tail options are not
relevant for this pair style.

This pair style does not support the "pair_modify"_pair_modify.html
table option, since a tabulation capability does not exist for this
potential.

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.

This pair style tallies an "occupancy" count of how many Gaussian-well
sites have an atom within the distance at which the force is a maximum
= sqrt(0.5/b).  This quantity can be accessed via the "compute
pair"_compute_pair.html command as a vector of values of length 1.

To print this quantity to the log file (with a descriptive column
heading) the following commands could be included in an input script:

compute gauss all pair gauss
variable occ equal c_gauss\[1\]
thermo_style custom step temp epair v_occ :pre

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[Restrictions:] none

[Related commands:]

"pair_coeff"_pair_coeff.html

[Default:] none