LB2

This keyword specifies the potential[#!LB299a!#,#!LB299b!#,#!LB204!#]

$\displaystyle V = \frac{\epsilon}{2} \sum_{i<j} \left[ \left(\frac{r_{ij}}{\sigma}\right)^2+ \left(\frac{\sigma}{r_{ij}}\right)^2 \right],$ (4)

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



David Wales 2017-09-20