openpathsampling.engines.openmm.snapshot_from_pdb

openpathsampling.engines.openmm.snapshot_from_pdb(pdb_file, simple_topology=False)[source]

Construct a Snapshot from the first frame in a pdb file without velocities

Parameters:

  • pdb_file (str) – 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

Returns:

the constructed Snapshot

Return type:

openpathsampling.engines.Snapshot