OPLS force field calculation

In order to facilitate the definition of structures for the use of OPLS force fields, there are some helper classes.

class ase.io.opls.OPLSStructure(filename=None, *args, **kwargs)

Class for representing OPLSSStructure.

Parameters:

filename (str) – Extended xyz filename

class ase.io.opls.OPLSff(fileobj=None, warnings=0)

OPLS helper class. Read OPLS structure and force field parameters and write LAMMPS input.