9-6 Lennard-Jones potential

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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 [1] :

or in terms of (the value of at which ) one has:


  • is the intermolecular pair potential between two particles or sites
  • is the distance, , at which is a minimum, which corresponds to .
  • 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.