[gmx-users] Re: c6,c12 versus sigma,epsilon

[Berk Hess]

The description of the combination rules in the manual is not clear.
I have fixed this for the next release of the manual.
Combination rule 1 and 3 are equal. The only difference is that
rule 3 expects sigma's and epsilons in the topolgy.
Combination rule 2 is the only rule that uses the average sigma's,
it expects sigma's and epsilons in the topolgy.

Berk.




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