OEFuncType

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. Constants defined below are passed to the methods OEMolFunc.Set as a second parameter.

Undefined

Undefined potential type.

VdW

Defines vdW potential type represented by the OEVdwPotential class.

VdWRepel

Same as above but without long range attractive forces.

Coulomb

Defines Coulomb potential type represented by the OECoulombPotential class.

Bond

Defines bond stretching potential type represented by the OEStretchPotential class.

Stretch

Same as above

Bend

Defines angle bending potential type represented by the OEBendPotential class.

StretchBend

Defines angle-stretch coupling potential type represented by the OEMMFFStretchBend class.

Torsion

Defines torsion potential type represented by the OETorsionPotential class.

ImproperTorsion

Defines improper torsion potential type represented by the OEOutOfPlanePotential class.

OutOfPlane

Same as above.

All

Defines a combination of all 7 above components.

AllRepel

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

InterMolVdW

Defines intermolecular vdW potential type represented by the OEInterVdwPotential class.

InterMolCoulomb

Defines intermolecular Coulomb potential type represented by the OEInterCoulombPotential 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.