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According to the combination rules, LJ parameters have different units;
How can I convert combination rule 2 or 3 units to combination rule 1 unit?
Cheers, Kal
Follow the formulas. For rule 1, C(6) and C(12) are simply computed from σ and ε. It’s not a unit conversion, per se, it’s simply a different way of expression the LJ form.
Thank you!