Engines

Overview

The part concerned with generating trajectories using simulation frameworks.

• Snapshots
  • openpathsampling.engines.BaseSnapshot
  • openpathsampling.engines.SnapshotDescriptor
• Trajectories
  • openpathsampling.engines.Trajectory
• Dynamics Engine Functions
  • openpathsampling.engines.DynamicsEngine
• Topologies
  • openpathsampling.engines.Topology
• Gromacs OPS Engine
  • openpathsampling.engines.gromacs.Engine
  • openpathsampling.engines.gromacs.ExternalMDSnapshot
  • openpathsampling.engines.gromacs.engine.GromacsEngine
• OpenMM OPS Engine
  • Primary Classes
    • openpathsampling.engines.openmm.Snapshot
    • openpathsampling.engines.openmm.MDSnapshot
    • openpathsampling.engines.openmm.Engine
    • openpathsampling.engines.openmm.engine.OpenMMEngine
    • openpathsampling.engines.openmm.topology.MDTrajTopology
  • Utility functions
    • openpathsampling.engines.openmm.snapshot_from_pdb
    • openpathsampling.engines.openmm.snapshot_from_testsystem
    • openpathsampling.engines.openmm.trajectory_from_mdtraj
    • openpathsampling.engines.openmm.empty_snapshot_from_openmm_topology
    • openpathsampling.engines.openmm.to_openmm_topology
• Toy Engine
  • Main objects
    • openpathsampling.engines.toy.ToySnapshot
    • openpathsampling.engines.toy.Snapshot
    • openpathsampling.engines.toy.ToyEngine
    • openpathsampling.engines.toy.Engine
    • openpathsampling.engines.toy.Topology
  • Additional snapshot features
    • openpathsampling.engines.toy.features.instantaneous_temperature
  • Integrators
    • openpathsampling.engines.toy.integrators.ToyIntegrator
    • openpathsampling.engines.toy.LeapfrogVerletIntegrator
    • openpathsampling.engines.toy.LangevinBAOABIntegrator
  • Potential energy surface (PES) tools
    • openpathsampling.engines.toy.PES
    • openpathsampling.engines.toy.PES_Sub
    • openpathsampling.engines.toy.PES_Add
    • openpathsampling.engines.toy.HarmonicOscillator
    • openpathsampling.engines.toy.Gaussian
    • openpathsampling.engines.toy.OuterWalls
    • openpathsampling.engines.toy.LinearSlope

API Reference

• Snapshots
• Trajectories
• Dynamics Engine Functions
• Topologies