OEMMFF

Attention

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

class OEMMFF : public OEMolPotential::OEGenericFF2

The OEMMFF class facilitates creation of an instance of a partial or full MMFF94 or MMFF94s force field. In addition, a force field instance can be extended by adding externally defined potential functions.

../../_images/OEMMFF.png
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:

Constructors

OEMMFF(const OEMMFFParams& params, const OEMolPotential::OENonBondIntcsOptions& opts = OEMolPotential::OENonBondIntcsOptions())
OEMMFF(const OEMMFF&)

Default and copy constructors.

First constructor takes an instance of the OEMMFFParams or its derived OEMMFF94sParams class. Second parameter determines which terms should be used. By default all terms including Coulomb and not truncated VdW are used. For detailed description please look at the documentation for the OENonBondIntcsOptions class.

The first constructor argument of the second (deprecated) constructor specifies whether the 94s variant of the force field is to be used. By default, the regular variant of MMFF94 force field object is built. The second argument allows selection of the components of the force field to be used. By default, a full force field implementation is constructed. Individual components may be selected by passing an integer composed of values in the OEFuncType namespace by bitwise or operation.