openpathsampling.engines.openmm.to_openmm_topology

openpathsampling.engines.openmm.to_openmm_topology(obj)[source]

Contruct an openmm.Topology file out of a Snapshot or Configuration object. This uses the mdtraj.Topology in the Configuration as well as the box_vectors.

Parameters

obj (openpathsampling.engines.BaseSnapshot or Configuration) – the object to be used in the topology construction

Returns

an object representing an openmm.Topology

Return type

openmm.Topology