AlchemicalSettings

pydantic model openfe.protocols.settings.AlchemicalSettings

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 lambda_functions = 'default'

Key of which switching functions to use for alchemical mutation. Default ‘default’.

field lambda_windows = 11

Number of lambda windows to calculate. Default 11.

field unsampled_endstates = False

Whether to have extra unsampled endstate windows for long range correction. Default False.

field use_dispersion_correction = False

Whether to use dispersion correction in the hybrid topology state. Default False.

field softcore_LJ_v2 = True

Whether to use the LJ softcore function as defined by Gapsys et al. JCTC 2012 Default True.

field softcore_alpha = 0.85

Softcore alpha parameter. Default 0.85

field interpolate_old_and_new_14s = False

Whether to turn off interactions for new exceptions (not just 1,4s) at lambda 0 and old exceptions at lambda 1. If False they are present in the nonbonded force. Default False.

field flatten_torsions = False

Whether to scale torsion terms involving unique atoms, such that at the endstate the torsion term is turned off/on depending on the state the unique atoms belong to. Default False.