How to define a molecule as a single LJ potential site?

Hi
I’m going to simulate evaporation of xenon droplet in nitrogen ambient. I want to define nitrogen molecule as a single LJ potential site but I don’t know how to do that. Would you help me and show me a way to do that?

With best regards,
Vahid

You have to provide some more explanations about what your specific problem is. “I don’t know” is not a very helpful description. Please explain what you are thinking you would want to try and why this is not giving you the results you expect.

Actually, I want to simulate evaporation of xenon droplet in nitrogen gas ambient. You can see my reference paper here. In this paper, LJ potential coefficients for ambient gas are reported for N2 not N. So I have to consider nitrogen gas as a single potential site and I don’t know how to do that. I tried to consider nitrogen as two potential sites with rigid bond but I couldn’t get suitable results and It didn’t work.

Hi,

If this paper give potential values for a single-site potential, you can’t just use the values they are giving and use them to create a two-site potential. If what you want to make is a two-site model, keep looking for a publication where they use such a model.

Simon