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