SystemSettings

pydantic model openfe.protocols.settings.SystemSettings

Settings describing the simulation system settings.

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 nonbonded_method = 'PME'

Method for treating nonbonded interactions, currently only PME and NoCutoff are allowed. Default PME.

field nonbonded_cutoff = <Quantity(1.0, 'nanometer')>

Cutoff value for short range nonbonded interactions. Default 1.0 * unit.nanometer.