\(\renewcommand{\AA}{\text{Å}}\)
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):
\(r_c\) 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.
Default
none
(Bomont) Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006)