SolvationSettings

pydantic model openfe.protocols.settings.SolvationSettings

Settings for solvating the system

Note

No solvation will happen if a SolventComponent is not passed.

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 solvent_model = 'tip3p'

Force field water model to use. Allowed values are; tip3p, spce, tip4pew, and tip5p.

field solvent_padding = <Quantity(1.2, 'nanometer')>

Minimum distance from any solute atoms to the solvent box edge.