OEMMFFSheffield¶

class OEMMFFSheffield : public OEMolPotential::OEGenericFF2

The OEMMFFSheffield is a hybrid force field that combines the OEMMFF with the OESheffield. This force field is designed to be used exactly as that of OEMMFF or a variation of it, such as a truncated-OEMMFF, OEMMFF without electrostatics, or OEMMFF with OESheffield.

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:

• PrepMol
• Set

The following methods are publicly inherited from OEGenericFF2:

• AddMolFunc
• GetComponents
• RemoveMolFunc

OEMMFFSheffield()
OEMMFFSheffield(const OEMMFFSheffieldOptions& options)

The first constructor creates the force field with default options. The second constructor creates the force field with user specified options.