ForceFields::UFF::AtomicParams Class Reference

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

#include <Params.h>

List of all members.

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 16 of file Params.h.

---

Member Data Documentation

double ForceFields::UFF::AtomicParams::r1

valence bond radius

Definition at line 18 of file Params.h.

double ForceFields::UFF::AtomicParams::theta0

valence angle

Definition at line 19 of file Params.h.

double ForceFields::UFF::AtomicParams::x1

vdW characteristic length

Definition at line 20 of file Params.h.

double ForceFields::UFF::AtomicParams::D1

vdW atomic energy

Definition at line 21 of file Params.h.

double ForceFields::UFF::AtomicParams::zeta

vdW scaling term

Definition at line 22 of file Params.h.

double ForceFields::UFF::AtomicParams::Z1

effective charge

Definition at line 23 of file Params.h.

double ForceFields::UFF::AtomicParams::V1

sp3 torsional barrier parameter

Definition at line 24 of file Params.h.

double ForceFields::UFF::AtomicParams::U1

torsional contribution for sp2-sp3 bonds

Definition at line 25 of file Params.h.

double ForceFields::UFF::AtomicParams::GMP_Xi

GMP Electronegativity;.

Definition at line 26 of file Params.h.

double ForceFields::UFF::AtomicParams::GMP_Hardness

GMP Hardness.

Definition at line 27 of file Params.h.

double ForceFields::UFF::AtomicParams::GMP_Radius

GMP Radius value.

Definition at line 28 of file Params.h.

---

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

• Params.h

---