[gmx-users] Grompp Fudge Problems?
Jones de Andrade
johannesrs at gmail.com
Wed Jun 28 02:11:25 CEST 2006
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
Thanks a lot for everything in advance.
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