OESzybkiReturnCode

This namespace contains constants describing the force field type

Success

Success.

ExcessiveOverlap

Failed due to excessive overlap.

IncompleteOpt

Optimization did not reach desired gradient tolerance, and finished due to exceeding maximum iterations.

FFNeedHessiens

Requires a forcefield with second derivative implementation.

InvalidOptions

Invalid Options.

ContainsImplicitH

Contains Implicit Hydrogens.

ProteinFailedFF

Failed due to inability to assign protein force field.

ProteinMissing3D

Failed due to input protein not having 3D coordinates.

ProteinMissingCharge

Failed due to input protein not having charges assigned.

ProteinNotSet

Failed due to input protein missing.

LigandFailedFF

Failed due to inability to assign ligand force field.

LigandMissing3D

Failed due to input ligand not having 3D coordinates.

LigandMissingCharge

Failed due to input ligand not having charges assigned.

LigandFailedCharge

Failed due to inability to assign ligand charges.

Failed

Failed.