[gmx-users] Grompp errors?
Jones de Andrade
johannesrs at gmail.com
Mon Jun 26 22:05:11 CEST 2006
I was trying to simulate a complex cation in MeCN solution and I got 2
strange warnings to me:
WARNING 1 [file "ff_emi.itp", line 7]:
Overriding atomtype CT
WARNING 2 [file "ff_emi.itp", line 11]:
Overriding atomtype H1
But I did found that strange because, as you can see in the file
attached, the entries CT and H1 are just called once.
A second thing that called my attention is the following line that
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?
Are those known issues? I just found those warnings in case of use of
standard force fields, what is not the case. The fudge output I could
not find any possible answer.
Thanks a lot for everything in advance.
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