[gmx-users] Fwd: Fw: Confusion about itp file generated by topolbuild

Sushma Yadav sushchem at gmail.com
Tue Jun 3 13:03:50 CEST 2014

Hi all,
I tried to generate topology file for benzene (as a trial)  using
topolbuild1_3. The itp file generated is (ffben.itp in my case)

#define _FF_GAFF
#define _FF_AMBER
#define _FF_USER

[ defaults ]
;nbfunc     comb-rule      gen-pairs     fudgeLJ      fudgeQQ
  1               2               yes             0.5     0.8333

#include "ffbennb.itp"
#include "ffusernb.itp"

What is the meaning of first 3 lines? Because there is no force field with
any of these names (appeared in those lines) in the working directory and
we are not assigning any path. So I am confused.

Also, following suggestions from gromacs user list (
https://www.mail-archive.com/gmx-users@gromacs.org/msg12722.html), I have
commented the last two lines of this itp file. So, the non bonded parameter
file generated by topolbuild is not used.  Is it correct?


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