`GromacsMDProtocolSettings`#

pydantic model openfe_gromacs.protocols.gromacs_md.GromacsMDProtocolSettings#

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.

Config:

arbitrary_types_allowed: bool = True

Fields:

Validators:

must_be_positive » protocol_repeats

frozen_copy()#

A copy of this Settings object which cannot be modified

This is intended to be used by Protocols to make their stored Settings read-only

classmethod get_defaults()#

property is_frozen#: If this Settings object is frozen and cannot be modified

unfrozen_copy()#

A copy of this Settings object, which can be modified

Settings objects become frozen when within a Protocol. If you really need to reverse this, this method is how.

field thermo_settings: ThermoSettings [Required]#

field protocol_repeats: int [Required]#

Number of independent MD runs to perform.

Validated by:

must_be_positive

validator must_be_positive » protocol_repeats#

field gro: str [Required]#

field top: str [Required]#

field forcefield_settings: FFSettingsOpenMM [Required]#

field partial_charge_settings: OpenFFPartialChargeSettings [Required]#

field solvation_settings: SolvationSettings [Required]#

field integrator_settings: IntegratorSettings [Required]#

field simulation_settings_em: EMSimulationSettings [Required]#

field simulation_settings_nvt: NVTSimulationSettings [Required]#

field simulation_settings_npt: NPTSimulationSettings [Required]#

field engine_settings: GromacsEngineSettings [Required]#

field output_settings_em: EMOutputSettings [Required]#

field output_settings_nvt: NVTOutputSettings [Required]#

field output_settings_npt: NPTOutputSettings [Required]#