SimulationProtocols¶
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class
openff.evaluator.protocols.utils.
SimulationProtocols
(*args, **kwds)[source]¶ The common set of protocols which would be required to estimate an observable by running a new molecule simulation.
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__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.
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