OEFF14SBSmirnoff

Attention

PRELIMINARY-IMAGE This is a preliminary API and may be improved based on user feedback. It 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:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEFunc2:
The following methods are publicly inherited from OEMolFunc:
The following methods are publicly inherited from OEForceField:
The following methods are publicly inherited from OEGenericFF2:
The following classes derive from this class:

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