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 $i$

interacting with atom $j$

$V_{ij}(r_{ij}) = \epsilon_{ij} \left[ \left( \frac{\sigma_{ij}}{r_{ij}} \right)^{12} - 2 \left( \frac{\sigma_{ij}}{r_{ij}} \right)^{6} \right]$

where $\epsilon_{ij} = \sqrt{\epsilon_i \epsilon_j}$ is the well-depth (in the desired energy units), $r_{ij}$ is the distance between atoms $i$ and $j$ , and $\sigma_{ij} = \sigma_i + \sigma_j$ 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 ( $\epsilon_i$ above; in kJ/mol)

double sVparam_AtomData::radius

Atom VdW radius ( $\sigma_i$ above; in Å)

char sVparam_AtomData::resName[VMAX_ARGLEN]

Residue name

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

vparam.h

Generated on Tue Dec 6 10:05:57 2005 for APBS by

1.3.5


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

sVparam_AtomData Struct Reference [Vparam class]

Data Fields

Detailed Description

Field Documentation

sVparam_AtomData Struct Reference
[Vparam class]