SimulationProtocols

class openff.evaluator.protocols.utils.SimulationProtocols(build_coordinates: BuildCoordinatesPackmol, assign_parameters: BaseBuildSystem, energy_minimisation: OpenMMEnergyMinimisation, equilibration_simulation: OpenMMSimulation, production_simulation: OpenMMSimulation, analysis_protocol: S, converge_uncertainty: ProtocolGroup, decorrelate_trajectory: DecorrelateTrajectory, decorrelate_observables: DecorrelateObservables)[source]

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

__init__(build_coordinates: BuildCoordinatesPackmol, assign_parameters: BaseBuildSystem, energy_minimisation: OpenMMEnergyMinimisation, equilibration_simulation: OpenMMSimulation, production_simulation: OpenMMSimulation, analysis_protocol: S, converge_uncertainty: ProtocolGroup, decorrelate_trajectory: DecorrelateTrajectory, decorrelate_observables: DecorrelateObservables) → None

Methods

__init__(build_coordinates, ...)

Attributes