I was trying to simulate a complex cation in MeCN solution and this called my attention: grompp gives me: "Generating 1-4 interactions: fudge = 0.5". It's not wrong, since I put this fudge for the VdW interactions, BUT I also placed a different fudge for the intramolecular coulombic interations ( 0.8333), using these lines in the ".top" file I created:
[ defaults ]
; nbfunc com-rule gen-pairs fudgeLJ fudgeQ
1 2 yes 0.5000 0.8333
Shouldn't grompp output two fudge parameters instead of only one? How can I be sure that it's using two different fudges, or it simply doesn't output that?
Thanks a lot for everything in advance.
Jones
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
