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

Detailed Description

AtomData sub-class; stores atom data.

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 :
$V_{ij}(r_{ij}) = \epsilon_{ij} \left[ \left( \frac{\sigma_{ij}}{r_{ij}} \right)^{12} - 2 \left( \frac{\sigma_{ij}}{r_{ij}} \right)^{6} \right]$
where $\epsilon_{ij} = \sqrt{\epsilon_i \epsilon_j}$ is the well-depth (in the desired energy units), $r_{ij}$ is the distance between atoms and , and $\sigma_{ij} = \sigma_i + \sigma_j$ is the sum of the van der Waals radii.