espaloma.graphs.legacy_force_field.LegacyForceField

class espaloma.graphs.legacy_force_field.LegacyForceField(forcefield='gaff-1.81')

Bases: object

Class to hold legacy forcefield for typing and parameter assignment.

Parameters

forcefield (string) – name and version of the forcefield.

parametrize()

Parametrize a molecular system.

typing()

Provide legacy typing for a molecular system.

__init__(forcefield='gaff-1.81')

Methods

__init__([forcefield])
baseline_energy(g[, suffix])
multi_typing(g)	Type a molecular graph for hetero nodes.
parametrize(g)	Parametrize a molecular graph.
typing(g)	Type a molecular graph.

multi_typing(g)

Type a molecular graph for hetero nodes.

parametrize(g)

Parametrize a molecular graph.

typing(g)

Type a molecular graph.