Finding FF Potentials in LAMMPS

LAMMPS LAMMPS General Discussion
1

Hi All,

I may have missed a better way to do this, but if one is looking for an unusual functional form in LAMMPS which does not have a specific name in the literature, is there a way to search for it.

I have been trying to look for 2 separate potentials, but will send a followup message on the 2nd one sometime. The first is

  1. Coulombic + Buckingham -A*exp{ - [ (R_ij - L_ij)/D ]^2 }
    where A, L_ij and D are parameters (along with the normal Buckingham parameters), with R_ij of course the interatomic distance.

Is there a way to search for the functional form such as the 3rd term above? Is there a potential of this sort available in LAMMPS? I’m aware one can combine potentials using hybrid/overlay, so I could use this again if necessary with the appropriate LAMMPS potential.

Advice much appreciated,
Anton

2

All available pairwise potentials are listed in the documentation: 5.8. Pair_style potentials — LAMMPS documentation

Non-existing pairwise additive potentials can be implemented via pair style lepton or pair style table. Tables for the latter can be created using pair_write from the former or tabulation python scripts. Coulomb can be added via pair style hybrid overlay.

If this is not satisfactory, you can write your own custom pair style (typically based on an existing, similar pair style). 4.7.1. Writing new pair styles — LAMMPS documentation