RelativeHybridTopologyProtocolSettings#
- pydantic model openfe.protocols.openmm_rfe.RelativeHybridTopologyProtocolSettings#
Configuration object for
RelativeHybridTopologyProtocolCreate 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]#
Parameters to set up the force field with OpenMM Force Fields.
- field thermo_settings: ThermoSettings [Required]#
Settings for thermodynamic parameters.
- field system_settings: SystemSettings [Required]#
Simulation system settings including the long-range non-bonded method.
- field solvation_settings: SolvationSettings [Required]#
Settings for solvating the system.
- field alchemical_settings: AlchemicalSettings [Required]#
Alchemical protocol settings including lambda windows and soft core scaling.
- field alchemical_sampler_settings: AlchemicalSamplerSettings [Required]#
Settings for sampling alchemical space, including the number of repeats.
- field engine_settings: OpenMMEngineSettings [Required]#
Settings specific to the OpenMM engine such as the compute platform.
- field integrator_settings: IntegratorSettings [Required]#
Settings for the integrator such as timestep and barostat settings.
- field simulation_settings: SimulationSettings [Required]#
Simulation control settings, including simulation lengths and record-keeping.