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sVparam_AtomData Struct Reference
[Vparam class]

AtomData sub-class; stores atom data. More...

#include <vparam.h>


Data Fields

char atomName [VMAX_ARGLEN]
char resName [VMAX_ARGLEN]
double charge
double radius
double epsilon


Detailed Description

AtomData sub-class; stores atom data.

Author:
Nathan Baker
Note:
The epsilon and radius members of this class refer use the following formula for calculating the van der Waals energy of atom interacting with atom :

where is the well-depth (in the desired energy units), is the distance between atoms and , and is the sum of the van der Waals radii.


Field Documentation

char sVparam_AtomData::atomName[VMAX_ARGLEN]
 

Atom name

double sVparam_AtomData::charge
 

Atom charge (in e)

double sVparam_AtomData::epsilon
 

Atom VdW well depth ( above; in kJ/mol)

double sVparam_AtomData::radius
 

Atom VdW radius ( above; in Å)

char sVparam_AtomData::resName[VMAX_ARGLEN]
 

Residue name


The documentation for this struct was generated from the following file:
Generated on Tue Feb 17 09:27:28 2004 for APBS by doxygen1.2.18