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: