openpathsampling.engines.openmm.trajectory_from_mdtraj

openpathsampling.engines.openmm.trajectory_from_mdtraj(mdtrajectory, simple_topology=False, velocities=None)[source]

Construct a Trajectory object from an mdtraj.Trajectory object

Parameters
  • mdtrajectory (mdtraj.Trajectory) – Input mdtraj.Trajectory

  • 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

  • velocities (np.array) – velocities in units of nm/ps

Returns

the constructed Trajectory instance

Return type

openpathsampling.engines.Trajectory