8-6 Lennard-Jones potential

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The 8-6 Lennard-Jones potential (also known as the 6-8 potential) is a variant the more well known Lennard-Jones model. It is particularly useful for computing non-bonded interactions. The potential is given by (Eq. 4 in[1]):

 \Phi_{12}(r) = \epsilon  \left[ 3\left(\frac{\sigma}{r} \right)^{8} -  4\left( \frac{\sigma}{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
  •  \sigma is the diameter (length), i.e. the value of r at which  \Phi_{12}(r)=0
  •  \epsilon is the well depth (energy)

References