OEFF14SBParsley

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEFF14SBParsley : public OEFF14SBSmirnoff

The OEFF14SBParsley is a class for protein systems which might contain cofactors. It assumes that the iteraction are described with OEFF14SBParsleyParams.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The following methods are publicly inherited from OEForceField:

• Set

The following methods are publicly inherited from OEGenericFF2:

• AddMolFunc

• GetComponents

• RemoveMolFunc

The following methods are publicly inherited from OEFF14SBSmirnoff

• PrepMol

Constructors

OEFF14SBParsley(const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEFF14SBParsley(const OEFF14SBParsley&)

Default and copy constructors.

operator=

OEFF14SBParsley& operator=(const OEFF14SBParsley&)

The assignment operator.