RDKit
Open-source cheminformatics and machine learning.
ForceFields::UFF::AtomicParams Class Reference

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

#include <Params.h>

Public Attributes

double r1
 valence bond radius More...
 
double theta0
 valence angle More...
 
double x1
 vdW characteristic length More...
 
double D1
 vdW atomic energy More...
 
double zeta
 vdW scaling term More...
 
double Z1
 effective charge More...
 
double V1
 sp3 torsional barrier parameter More...
 
double U1
 torsional contribution for sp2-sp3 bonds More...
 
double GMP_Xi
 GMP Electronegativity;. More...
 
double GMP_Hardness
 GMP Hardness. More...
 
double GMP_Radius
 GMP Radius value. More...
 

Detailed Description

class to store atomic parameters for the Universal Force Field

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

Member Data Documentation

double ForceFields::UFF::AtomicParams::D1

vdW atomic energy

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

double ForceFields::UFF::AtomicParams::GMP_Hardness

GMP Hardness.

Definition at line 82 of file UFF/Params.h.

double ForceFields::UFF::AtomicParams::GMP_Radius

GMP Radius value.

Definition at line 83 of file UFF/Params.h.

double ForceFields::UFF::AtomicParams::GMP_Xi

GMP Electronegativity;.

Definition at line 81 of file UFF/Params.h.

double ForceFields::UFF::AtomicParams::r1

valence bond radius

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

double ForceFields::UFF::AtomicParams::theta0

valence angle

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

double ForceFields::UFF::AtomicParams::U1

torsional contribution for sp2-sp3 bonds

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

double ForceFields::UFF::AtomicParams::V1

sp3 torsional barrier parameter

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

double ForceFields::UFF::AtomicParams::x1

vdW characteristic length

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

double ForceFields::UFF::AtomicParams::Z1

effective charge

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

double ForceFields::UFF::AtomicParams::zeta

vdW scaling term

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


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