[gmx-users] different sets of fudgeQQ and fudgeLJ
yunshi09 at gmail.com
Sun Sep 18 00:58:31 CEST 2011
I want to apply different values of LJ and QQ scaling factors for two
interacting molecules A and B. Since I already have the .itp files for each
molecule, should I just add something like:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.5
at the very beginning of A.itp and B.itp respectively (the actual values are
different from this eg.)?
I wonder if .itp file format was designed for this kind of purpose? :) I
guess we could even define different sets of atom types for A and B, right?
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