ThermoSettings#
- pydantic model openfe.protocols.settings.ThermoSettings#
Settings for thermodynamic parameters.
Note
No checking is done to ensure a valid thermodynamic ensemble is possible.
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 temperature: FloatQuantity = None#
Simulation temperature, default units kelvin
- field pressure: FloatQuantity = None#
Simulation pressure, default units standard atmosphere (atm)