openpathsampling.engines.openmm.empty_snapshot_from_openmm_topology

openpathsampling.engines.openmm.empty_snapshot_from_openmm_topology(topology, simple_topology=False)[source]

Return an empty snapshot from an openmm.Topology object

Velocities will be set to zero.

Parameters
  • topology (openmm.Topology) – the topology representing the structure and number of atoms

  • simple_topology (bool) – if True only a simple topology with n_atoms will be created. This cannot be used with complex CVs but loads and stores very fast

Returns

the complete snapshot with zero coordinates and velocities

Return type

openpathsampling.engines.Snapshot