[gmx-users] *.gro output file being written to inverse

[Tsjerk Wassenaar]

Hi Luciano,

Did you use -shuffle/-sort with grompp?
This can change the order of molecules. It will be changed in the .tpr and
hence in all the structure output of mdrun (xtc/trr/gro).

Cheers,

Tsjerk

On 11/1/07, Luciano Costa <ltcnikit at gmail.com> wrote:
>
> Hi gmx'users,
>
> I runnning MD simulation that the *.gro output file was written to
> inverse, for instance:
>
> The *.gro file was;
>
> molecule
> 8
> 1MOL1 ...
> 1MOL1 ...
> 1MOL1 ...
> 1MOL1 ...
> 2MOL2 ...
> 2MOL2 ...
> 2MOL2 ...
> 2MOL2 ...
>
> so after MD simulation the *.gro file was modified, for example:
>
>
> molecule
> 8
> 1MOL2 ...
> 1MOL2 ...
> 1MOL2 ...
> 1MOL2 ...
> 2MOL1 ...
> 2MOL1 ...
> 2MOL1 ...
> 2MOL1 ...
>
> Why do this occur in gro output file? would it will be that *.xtc and
> *.trr also was written as *.gro file? How can I to correct it? What do I do,
> please?
>
> Thanks!
>
> regards,
>
> Luciano Tavares
>
> --
> ###      Luciano Tavares da Costa      ###
> Laboratory of Molecular Spectroscopy
> ## IQ - University of Sao Paulo - Brazil ##
>   http://lem.iq.usp.br;ltcnikit@gmail.com   ##################################
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
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