APBS 3.0.0
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Data Fields
sVparam_AtomData Struct Reference
Vparam class

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

#include </builddir/build/BUILD/apbs-3.0.0-build/apbs-3.0.0/src/generic/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.

Definition at line 92 of file vparam.h.

Field Documentation

◆ atomName

char atomName[VMAX_ARGLEN]

Atom name

Definition at line 93 of file vparam.h.

◆ charge

double charge

Atom charge (in e)

Definition at line 95 of file vparam.h.

◆ epsilon

double epsilon

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

Definition at line 97 of file vparam.h.

◆ radius

double radius

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

Definition at line 96 of file vparam.h.

◆ resName

char resName[VMAX_ARGLEN]

Residue name

Definition at line 94 of file vparam.h.

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