[gmx-users] File forcefield.itp, line 4 Last line read: '[ defaults ]' Invalid order for directive defaults

Qing Lv lvqingjiejie at 163.com
Fri Jun 23 05:47:27 CEST 2017


I changed the order of .itp file and put the "topol_ATP.itp" ahead of protein.itp . However, I got the following errors this time:
Fatal error:
Syntax error - File forcefield.itp, line 6
Last line read:
'  1            1               no              1.0     1.0'
Found a second defaults directive.


P.S.
My topology file includes ATP, Protein, and Mg2+.  I tried to remove Mg2+ (probably inappropriate) but still got the same errors.


Thanks,
Qing



At 2017-06-23 09:46:49, "Qing Lv" <lvqingjiejie at 163.com> wrote:
>Dear All,
>
>
>I am setting up a simulation of protein-ATP complex. I manually combined the coordinates and topologies of the protein and ATP together, and ran editconf and solvate successfully. However, when I ran grompp, errors occurred:
>Syntax error - File forcefield.itp, line 4
>Last line read:
>'[ defaults ]'
>Invalid order for directive defaults
>
>
>I checked the .itp files I used and did not find "[ defaults ]" pattern. How to fix it?
>Thanks,
>Qing
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