What can you say about possibility of using OPLS FF in Lammps? I found dihedral style “opls”, but can not decide what to do with non-bonded interactions which are calculated only for atoms separated by three or more bonds. Do you have any ideas?
Best regards, Konstantin.
If you’re referring to the exclusion of 1-2, and 1-3 neighbors from the pair potential, LAMMPS already can take this into account using the “special_bonds” command: see
for more information on how to use it. (By default, LAMMPS excludes 1-2, 1-3, and 1-4 bonds from pairwise interaction calculations.)