pair_style born/gauss command — LAMMPS documentation

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# pair_style born/gauss command

## Syntax

    pair_style born/gauss cutoff

- born/gauss = name of the pair style

- cutoff = global cutoff (distance units)

## Examples

    pair_style born/gauss 10.0
    pair_coeff 1 1 8.2464e13 12.48 0.042644277 0.44 3.56

## Description

Added in version 28Mar2023.

Pair style born/gauss computes pairwise interactions from a combination of a Born-Mayer repulsive term and a Gaussian attractive term according to (Bomont):

\[E = A_0 \exp \left( -\alpha r \right) - A_1 \exp\left[ -\beta \left(r - r_0 \right)^2 \right] \qquad r < r_c\]

\(r_c\) is the cutoff.

The following coefficients must be defined for each pair of atoms types via the pair_coeff command as in the examples above, or in the data file or restart files read by the read_data or read_restart commands:

- \(A_0\) (energy units)

- \(\alpha\) (1/distance units)

- \(A_1\) (energy units)

- \(\beta\) (1/(distance units)^2)

- \(r_0\) (distance units)

- cutoff (distance units)

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

## 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 supports the pair_modify shift option for the energy of the pair interaction.

The pair_modify table options are not relevant for this pair style.

This pair style does not support the pair_modify tail option for adding long-range tail corrections to energy and pressure.

This pair style writes its information to binary restart files, 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 command. It does not support the inner, middle, outer keywords.

## Restrictions

This pair style is only enabled if LAMMPS was built with the EXTRA-PAIR package. See the Build package page for more info.

## Related commands

pair_coeff, pair_style born

## Default

none

(Bomont) Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006)