LB2

This keyword specifies the potential[17,18,19]

$\displaystyle V = \frac{\epsilon}{2} \sum_{i<j} \left[ \left(\frac{r_{ij}}{\sigma}\right)^2+ \left(\frac{\sigma}{r_{ij}}\right)^2 \right],$ (3)

where $ \epsilon$ and $ \sigma$ are set to unity.



David Wales 2015-11-16