[gmx-users] different sets of fudgeQQ and fudgeLJ

Yun Shi yunshi09 at gmail.com
Sun Sep 18 00:58:31 CEST 2011

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

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?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110917/d4e1f35d/attachment.html>

More information about the gromacs.org_gmx-users mailing list