OpenMM Molecular Dynamics (MD) Protocol#
A Protocol for running MD simulation using OpenMM.
Protocol API Specification#
Protocol for running Molecular Dynamics simulations using OpenMM. |
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Protocol unit for plain MD simulations (NonTransformation). |
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Dict-like container for the output of a PlainMDProtocol. |
Protocol Settings#
- pydantic model openfe.protocols.openmm_md.plain_md_settings.PlainMDProtocolSettings#
Create a new model by parsing and validating input data from keyword arguments.
Raises ValidationError if the input data cannot be parsed to form a valid model.
- field forcefield_settings: OpenMMSystemGeneratorFFSettings [Required]#
- field partial_charge_settings: OpenFFPartialChargeSettings [Required]#
- field solvation_settings: OpenMMSolvationSettings [Required]#
- field engine_settings: OpenMMEngineSettings [Required]#
- field integrator_settings: IntegratorSettings [Required]#
- field simulation_settings: MDSimulationSettings [Required]#
- field output_settings: MDOutputSettings [Required]#
- field thermo_settings: ThermoSettings [Required]#