1.5.3.dev0
Installation
Examples
User Guide Topics
Videos
Command Line Interface
The OPS Ecosystem
Frequently Asked Questions
Getting Help
Overviews for Developers
OpenPathSampling API
Data Objects
Collective Variables
Volumes
Ensembles
PathMovers
Engines
Overview
Snapshots
Trajectories
Dynamics Engine Functions
Topologies
Gromacs OPS Engine
OpenMM OPS Engine
Toy Engine
API Reference
Snapshots
Trajectories
Dynamics Engine Functions
Topologies
Storage Functions
PathSimulators
ShootingPointSelectors
Snapshot Modifiers
MoveStrategy
Interface Sets
Networks and Transitions
netCDF+ package
Numerics
TreeMixin
Analysis Tools
TIS Analysis Tools
Acknowledgments
OpenPathSampling
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OpenPathSampling API
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Engines
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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