[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?


Thanks,
Regards,
Sushma


More information about the gromacs.org_gmx-users mailing list