OEFF14SBSmirnoff

Attention

This API is currently available in C++ and Python.

class OEFF14SBSmirnoff : public OEGenericFF2

The OEFF14SBSmirnoff is a generic class for protein systems which might contain cofactors. It assumes that the intetractions are descrined with OEFF14SBSmirnoffParams.

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

• OEFF14SBSage

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.

PrepMol

bool PrepMol(OEChem::OEMolBase& mol, bool sweep = true, bool warnOK = true) const

Prepares molecule to be handled with proper parameters