class to store atomic parameters for the Universal Force Field More...

#include <Params.h>

Public Attributes
double	r1
	valence bond radius

double	theta0
	valence angle

double	x1
	vdW characteristic length

double	D1
	vdW atomic energy

double	zeta
	vdW scaling term

double	Z1
	effective charge

double	V1
	sp3 torsional barrier parameter

double	U1
	torsional contribution for sp2-sp3 bonds

double	GMP_Xi
	GMP Electronegativity;.

double	GMP_Hardness
	GMP Hardness.

double	GMP_Radius
	GMP Radius value.

Detailed Description

class to store atomic parameters for the Universal Force Field

Definition at line 68 of file UFF/Params.h.

Member Data Documentation

◆ D1

double ForceFields::UFF::AtomicParams::D1

vdW atomic energy

Definition at line 73 of file UFF/Params.h.

◆ GMP_Hardness

double ForceFields::UFF::AtomicParams::GMP_Hardness

GMP Hardness.

Definition at line 79 of file UFF/Params.h.

◆ GMP_Radius

double ForceFields::UFF::AtomicParams::GMP_Radius

GMP Radius value.

Definition at line 80 of file UFF/Params.h.

◆ GMP_Xi

double ForceFields::UFF::AtomicParams::GMP_Xi

GMP Electronegativity;.

Definition at line 78 of file UFF/Params.h.

◆ r1

double ForceFields::UFF::AtomicParams::r1

valence bond radius

Definition at line 70 of file UFF/Params.h.

◆ theta0

double ForceFields::UFF::AtomicParams::theta0

valence angle

Definition at line 71 of file UFF/Params.h.

◆ U1

double ForceFields::UFF::AtomicParams::U1

torsional contribution for sp2-sp3 bonds

Definition at line 77 of file UFF/Params.h.

◆ V1

double ForceFields::UFF::AtomicParams::V1

sp3 torsional barrier parameter

Definition at line 76 of file UFF/Params.h.

◆ x1

double ForceFields::UFF::AtomicParams::x1

vdW characteristic length

Definition at line 72 of file UFF/Params.h.

◆ Z1

double ForceFields::UFF::AtomicParams::Z1

effective charge

Definition at line 75 of file UFF/Params.h.

◆ zeta

double ForceFields::UFF::AtomicParams::zeta

vdW scaling term

Definition at line 74 of file UFF/Params.h.

The documentation for this class was generated from the following file:

UFF/Params.h

Public Attributes