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.