[lammps-users] Writing a new pair style

Hi,
I want to use born_mayer potential for large separation of two types of atoms and ZBL potential when the distance between them are large. How to implement this force field in LAMMPS? If I need to write a new pair style, how to do that?

Prithwish Nandi

2009/6/25 Prithwish <prithwish@…716…>

Hi,
I want to use born_mayer potential for large separation of two types of
atoms and ZBL potential when the distance between them are large. How to
implement this force field in LAMMPS? If I need to write a new pair
style, how to do that?

You will need to at least modify the pair_style born/coul/long that was recently added to LAMMPS, to add in a “r_min” type cutoff, and check that the distances are above r_min and below r_cut.

The ZBL potential can then be implemented as part of the same potential (you’d need to add any needed coefficients to the pair_coeff parameter calls), or you can make a new potential, and then use pair_style hybrid/overlay so that both pair styles can be associated with interactions between a single pair of atom types.

–AEI

See the Section_modify.html doc page

Steve