Hi all,<br><br>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:<br><br>[ defaults ]<br>
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ<br> 1 2 yes 0.5 0.8333<br><br>at the very beginning of A.itp and B.itp respectively (the actual values are different from this eg.)?<br>
<br>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?<br><br>Thanks,<br>Yun<br><br>