RDKit: ForceFields::UFF::AtomicParams Class Reference

| RDKit Open-source cheminformatics and machine learning.

- Main Page
- Namespaces
- Classes
- Files

- Class List
- Class Hierarchy
- Class Members

Public Attributes | List of all members
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:

- UFF/Params.h