AtomicSystem.set_ff_keys

AtomicSystem.set_ff_keys(atom=None, bond=None, angle=None, dihedral=None, improper=None, overwrite=True)

Set or update force-field keys for atom and connectivity types.

Parameters:

atom, bond, angle, dihedral, improper

Mapping between system types and force-field keys.

overwrite

If True, existing assignments are replaced.