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

[Mark Abraham]

Hi,

You can't just paste together two topology files intended to stand alone
e.g. because they have [defaults] sections. You can #include files, but
they have to follow the structure of the example in chapter 5 of the manual
(and every tutorial). Defaults, then atomtypes and parameters, then
moleculetypes, then system.

Mark

On Fri, Jun 23, 2017 at 5:47 AM Qing Lv <lvqingjiejie at 163.com> wrote:

> 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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