openpathsampling.engines.openmm.snapshot_from_testsystem

openpathsampling.engines.openmm.snapshot_from_testsystem(testsystem, simple_topology=False, periodic=True)[source]

Construct a Snapshot from openmm topology and state objects

Parameters:

  • testsystem (openmmtools.Topology) – The filename of the .pdb file to be used

  • 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

  • periodic (bool) – True (default) if system is periodic; if False, box vectors are None

Returns:

the constructed Snapshot

Return type:

openpathsampling.engines.Snapshot