for the LJ potential?
Thank you very much for your kind consideration,
Ana West
Emory University, U.S.A
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Thank you so much for the kind reply. I made a mistake in my previous
posting - I am dealing with combination rule 1 and the combination
rule 2. Initially I converted the parameters according to section
5.3.3 of the manual and when I did some tests to verify my
force-field, the minimum of
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