[gmx-users] Fwd: Fw: Confusion about itp file generated by topolbuild
sushchem at gmail.com
Tue Jun 3 13:03:50 CEST 2014
I tried to generate topology file for benzene (as a trial) using
topolbuild1_3. The itp file generated is (ffben.itp in my case)
[ defaults ]
;nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.5 0.8333
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://firstname.lastname@example.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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