MMFF94ParameterSet.hpp File Reference

Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet. More...

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::ForceField
	Contains classes and functions related to molecular force fields.
	CDPL::ForceField::MMFF94ParameterSet
	Provides flags for the specification of the MMFF94 parameter set to use.

Variables
constexpr unsigned int	CDPL::ForceField::MMFF94ParameterSet::DYNAMIC = 0
	Original (dynamic) MMFF94 parameter set. More...
constexpr unsigned int	CDPL::ForceField::MMFF94ParameterSet::STATIC = 1
	Static MMFF94s parameter set (used for energy minimization). More...
constexpr unsigned int	CDPL::ForceField::MMFF94ParameterSet::STATIC_XOOP = 2
	Static MMFF94s parameter set with extended out-of-plane bending parameters. More...
constexpr unsigned int	CDPL::ForceField::MMFF94ParameterSet::STATIC_RTOR = 3
	Static MMFF94s parameter set with restricted (refined) torsion parameters. More...
constexpr unsigned int	CDPL::ForceField::MMFF94ParameterSet::STATIC_RTOR_XOOP = 4
	Static MMFF94s parameter set with both extended out-of-plane bending and restricted torsion parameters. More...

Detailed Description

Definition of constants in namespace CDPL::ForceField::MMFF94ParameterSet.