CDPL.ForceField.MMFF94ParameterSet Class Reference

Provides constants for MMFF94 parameter set variant specification. More...

Inheritance diagram for CDPL.ForceField.MMFF94ParameterSet:

Static Public Attributes
int	DYNAMIC = 0
	Original dynamic MMFF94 parameter set.
int	STATIC = 1
	Original static MMFF94 parameter set.
int	STATIC_XOOP = 2
	Static MMFF94 parameter set with extended out-of-plane bending parameters.
int	STATIC_RTOR = 3
	Static MMFF94 parameter set with refined torsion parameters.
int	STATIC_RTOR_XOOP = 4
	Static MMFF94 parameter set with both extended out-of-plane bending and refined torsion parameters.

Detailed Description

Provides constants for MMFF94 parameter set variant specification.