SimulationProtocols
- class openff.evaluator.protocols.utils.SimulationProtocols(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: openff.evaluator.protocols.utils.S, converge_uncertainty: openff.evaluator.workflow.protocols.ProtocolGroup, decorrelate_trajectory: openff.evaluator.protocols.analysis.DecorrelateTrajectory, decorrelate_observables: openff.evaluator.protocols.analysis.DecorrelateObservables)[source]
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: openff.evaluator.protocols.utils.S, converge_uncertainty: openff.evaluator.workflow.protocols.ProtocolGroup, decorrelate_trajectory: openff.evaluator.protocols.analysis.DecorrelateTrajectory, decorrelate_observables: openff.evaluator.protocols.analysis.DecorrelateObservables) None
Methods
__init__
(build_coordinates, ...)Attributes
build_coordinates
assign_parameters
energy_minimisation
equilibration_simulation
production_simulation
analysis_protocol
converge_uncertainty
decorrelate_trajectory
decorrelate_observables