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
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
