[gmx-users] different sets of fudgeQQ and fudgeLJ

[Yun Shi]

Hi all,

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
0.8333

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?

Thanks,
Yun
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