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.