OpenMM OPS Engine

Primary Classes

Snapshot([statics, kinetics, is_reversed, ...])	The standard snapshot for MD, based on statics and kinetics proxies.
MDSnapshot([velocities, coordinates, ...])	A fast MD snapshot, which does not proxy the coordinates/velocities.
Engine	alias of OpenMMEngine
engine.OpenMMEngine(topology, system, integrator)	OpenMM dynamics engine based on OpenMM system and integrator.
topology.MDTrajTopology(mdtraj_topology)

Utility functions

snapshot_from_pdb(pdb_file[, simple_topology])	Construct a Snapshot from the first frame in a pdb file without velocities
snapshot_from_testsystem(testsystem[, ...])	Construct a Snapshot from openmm topology and state objects
trajectory_from_mdtraj(mdtrajectory[, ...])	Construct a Trajectory object from an mdtraj.Trajectory object
empty_snapshot_from_openmm_topology(topology)	Return an empty snapshot from an openmm.Topology object
to_openmm_topology(obj)	Contruct an openmm.Topology file out of a Snapshot or Configuration object.