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OEMMFFBend

Attention

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

class OEMMFFBend : public OEMolPotential::OEMolFunc1

The OEMMFFBend class defines angle-bend interaction function using the functional forms used in MMFF94 force field. The function can be initialized with parameters defined in MMFF94 (OEMMFFParams) or MMFF94s (OEMMFF94sParams) force field, or a different set of user defined parameters (OEFFParams) during construction.

../../_images/OEMMFFBend.png
The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The OEMMFFBend class defines the following public methods:

Constructors

OEMMFFBend(const OEMMFFBend &)
OEMMFFBend(const OEMolPotential::OEFFParams &)

Default and copy constructors.

Constructs an OEMMFFBend instance using the specified set of parameters.

operator=

OEMMFFBend &operator=(const OEMMFFBend &)

The asigmnet operator.

Set

bool Set(const OESystem::OEBinaryPredicate<OEChem::OEBondBase, OEChem::OEBondBase>&)

This method allows interaction-level control of the angle-bend term. The predicate passed is used to test the molecule’s bond angles. Only those bond angles which are reported as true are included in the list of interactions to be calculated. The Set method must be called before the Setup for it to be effective.