espaloma.graphs.deploy.openmm_system_from_graph

espaloma.graphs.deploy.openmm_system_from_graph(g, forcefield='openff_unconstrained-1.2.0', suffix='', charge_method='am1-bcc', create_system_kwargs={})[source]

Construct an openmm system from espaloma.Graph.

Parameters

  • g (espaloma.Graph) – Input graph.

  • forcefield (str) – Name of the force field. Have to be Open Force Field. (this forcefield will be used to assign nonbonded parameters, but all of its valence parameters will be overwritten)

  • suffix (str) – Suffix for the force terms.

  • charge_method (str, optional, default=’nn’) – Method to use for assigning partial charges: ‘nn’ : Assign partial charges from the espaloma graph net model ‘am1-bcc’ : Allow the OpenFF toolkit to assign AM1-BCC charges using default backend ‘gasteiger’ : Assign Gasteiger partial charges (not recommended) ‘from-molecule’ : Use partial charges provided in the original Molecule object

Returns

sys – Constructed single-molecule OpenMM system.

Return type

openmm.System