CDPL::ForceField::MMFF94ParameterSet Namespace Reference

Provides constants for the specification of a MMFF94 parameter set variant. More...

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

Detailed Description

Provides constants for the specification of a MMFF94 parameter set variant.

See also

[MMFF94, MMFF94s, RTOR]

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

Original static MMFF94 parameter set.

STATIC_XOOP

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

constexpr

Static MMFF94 parameter set with extended out-of-plane bending parameters.

STATIC_RTOR

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

constexpr

Static MMFF94 parameter set with refined torsion parameters.

STATIC_RTOR_XOOP

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

constexpr

Static MMFF94 parameter set with both extended out-of-plane bending and refined torsion parameters.