9-6 Lennard-Jones potential
From SklogWiki
The 9-6 Lennard-Jones potential (also known as the 6-9 potential) is a variant the more well known Lennard-Jones model. It is used for computing non-bonded interactions. The potential is given by
\[ \Phi_{12}(r) = \epsilon \left[ 2\left(\frac{r_m}{r} \right)^{9} - 3\left( \frac{r_m}{r}\right)^6 \right] \]
where
- \(r := |\mathbf{r}_1 - \mathbf{r}_2|\)
- \( \Phi_{12}(r) \) is the intermolecular pair potential between two particles or sites
- \( r_m \) is the distance, \(r\), at which \( \Phi_{12}(r)\) is a minimum.
- \( \epsilon \) is the well depth (energy)
It is worth noting that the inclusion of an odd power (here the 9) adds an additional computational overhead, and the 8-6 Lennard-Jones potential has been suggested as a viable alternative.
