CDPL::ForceField::MMFF94ParameterSet Namespace Reference

Provides flags for the specification of the MMFF94 parameter set to use. More...

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

Detailed Description

Provides flags for the specification of the MMFF94 parameter set to use.

Variable Documentation

DYNAMIC

constexpr unsigned int CDPL::ForceField::MMFF94ParameterSet::DYNAMIC = 0

constexpr

Original (dynamic) MMFF94 parameter set.

STATIC

constexpr unsigned int CDPL::ForceField::MMFF94ParameterSet::STATIC = 1

constexpr

Static MMFF94s parameter set (used for energy minimization).

STATIC_XOOP

constexpr unsigned int CDPL::ForceField::MMFF94ParameterSet::STATIC_XOOP = 2

constexpr

Static MMFF94s parameter set with extended out-of-plane bending parameters.

STATIC_RTOR

constexpr unsigned int CDPL::ForceField::MMFF94ParameterSet::STATIC_RTOR = 3

constexpr

Static MMFF94s parameter set with restricted (refined) torsion parameters.

STATIC_RTOR_XOOP

constexpr unsigned int CDPL::ForceField::MMFF94ParameterSet::STATIC_RTOR_XOOP = 4

constexpr

Static MMFF94s parameter set with both extended out-of-plane bending and restricted torsion parameters.