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OEFuncTypeΒΆ

Attention

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

This namespace contains constants which define the type of force field potential components which might be used separately or in combination for the energy estimation of a molecular system. The most common combination is the MMFF94 potential with 7 components which types are defined in this namespace. Constants defined below are passed to the methods OEMolFunc.Set as a second parameter. Also, they might be used in the constructor of the OEMMFF object as a second parameter.

Undefined

Undefined potential type.

VdW

Defines vdW potential type in the MMFF94 force field represented by the OEMMFFVdw class.

VdWRepel

Same as above but without long range attractive forces.

Coulomb

Defines Coulomb potential type in the MMFF94 force field represented by the The OEMMFFCoulomb class.

Bond

Defines bond stretching potential type in the MMFF94 force field represented by the OEMMFFStretch class.

Stretch

Same as above

Bend

Defines angle bending potential type in the MMFF94 force field represented by the OEMMFFBend class.

StretchBend

Defines angle-stretch coupling potential type in the MMFF94 force field represented by the OEMMFFStretchBend class.

Torsion

Defines torsion potential type in the MMFF94 force field represented by the OEMMFFTorsion class.

ImproperTorsion

Defines improper torsion potential type in the MMFF94 force field represented by the OEMMFFOutOfPlane class.

OutOfPlane

Same as above.

All

Defines a combination of all 7 MMFF94 components.

AllRepel

Same as above with a modified vdW component of the OEFuncType.VdWRepel type.

InterMolVdW

Defines potential type represented by the OEMMFFInterVdw class.

InterMolCoulomb

Defines potential type represented by the OEMMFFInterCoulomb class.

TorAdapt

Defines torsion adaptor potential type represented by the OETorAdaptor class.

QuatAdapt

Defines quaternion adaptor potential type represented by the OEQuatAdaptor class.

SubsetAdapt

Defines subset adaptor potential type represented by the OESubsetAdaptor class.

SubsetAdaptor

Same as above.

InterAdapt

Defines internal coordinates adaptor potential type represented by the OEInterAdaptor class.

HarmonicPot

Defines harmonic potential type represented by the OEHarmonicPotential class.

Sheffield

Defines Sheffield solvation potential type represented by the OESheffield class.