OEFF14SBParsley

Attention

This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OEFF14SBParsley : public OEFF14SBSmirnoff

The OEFF14SBSmirnoff is a generic 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 classes derive from this class:

• OEFF14SBParsley

Constructors

OEFF14SBSmirnoff(const OEFF14SBSmirnoffParams& params = OEFF14SBSmirnoffParams(),
                 const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEFF14SBSmirnoff(const OEFF14SBSmirnoff&)

Default and copy constructors.

operator=

OEFF14SBSmirnoff& operator=(const OEFF14SBSmirnoff&)

The assignment operator.