SimulationProtocols

class openff.evaluator.protocols.utils.SimulationProtocols(*args, **kwds)

The common set of protocols which would be required to estimate an observable by running a new molecule simulation.

__init__(build_coordinates: openff.evaluator.protocols.coordinates.BuildCoordinatesPackmol, assign_parameters: openff.evaluator.protocols.forcefield.BaseBuildSystem, energy_minimisation: openff.evaluator.protocols.openmm.OpenMMEnergyMinimisation, equilibration_simulation: openff.evaluator.protocols.openmm.OpenMMSimulation, production_simulation: openff.evaluator.protocols.openmm.OpenMMSimulation, analysis_protocol: S, converge_uncertainty: openff.evaluator.workflow.protocols.ProtocolGroup, decorrelate_trajectory: openff.evaluator.protocols.analysis.DecorrelateTrajectory, decorrelate_observables: openff.evaluator.protocols.analysis.DecorrelateObservables) → None

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(build_coordinates, …)

Initialize self.