Forcefield methods

This module defines the different force fields that are available in peleffy to parameterize molecules for PELE.

Primary objects

OpenForceField	It defines an OpenFF force field.
OPLS2005ForceField	It defines an OPLS2005 force field.
OpenFFOPLS2005ForceField	It defines an hybrid force field from the combination of OpenFF and OPLS2005.
selectors.ForceFieldSelector	It defines a force field selector.

Secondary objects

calculators.Am1bccCalculator	Implementation of the AM1-BCC partial charge calculator (using RDKit).
calculators.GasteigerCalculator	Implementation of the gasteiger partial charge calculator (using RDKit).
calculators.OPLSChargeCalculator	Implementation of the calculator of OPLS partial charges (using Schrodinger’s ffld_server)
calculators.DummyChargeCalculator	Implementation of a dummy charge calculator that will not perform any partial charge calculation.
selectors.ChargeCalculatorSelector	It defines a charge calculator selector.
parameters.BaseParameterWrapper	It defines the base class of a parameter wrapper that inherits from dict.
parameters.OpenForceFieldParameterWrapper	It defines a parameters wrapper for an OpenFF force field.
parameters.OPLS2005ParameterWrapper	It defines a parameters wrapper for OPLS2005 force field.
parameters.OpenFFOPLS2005ParameterWrapper	It defines a parameters wrapper for an hybrid OpenFF-OPLS2005 force field.