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Atoms are the soft balls
The most commonly used Lennard-Jones potential.
E = A/r12 - B/r6
at A = 1, B = 1
A and B parameters are determined by fitting the models of liquids to experimental data (OPLS).
In the absence of such a possibility they are using quantum mechanics (Neon Dimer), but do not expect the accuracy above 5-10%.
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