[gmx-users] xtc2tra -> tra2xtc conversion fails.

[Bert de Groot]

Hi,

where did you get these tools? I don't think they are distributed in
either gromacs, concoord, or whatif? Please consider using trjconv
(part of gromacs) instead (although I'm not sure if trjconv still supports
the g87 trajectory format, but you can convert xtc to other ascii formats
like g96 or pdb).

Anyway, both tools should work, and they should be able to read each other's output.
There is, however, an issue in the gromos87 ascii (.g87) trajectory file format 
concerning the  boxes. IIRC, gromos87 did not write the box information in 
the trajectory when no pressure scaling was used during the simulation. Maybe
that's the problem? Maybe the version of tra2xtc that you have doesn't correctly
handle this problem. 


If you can't figure it out, please send me the source of both tools and 
a few frames of your trajectory and I'll have a look at it.

--

Bert



> "Neumann, Gunter" wrote:
> 
> Hallo gmx people,
> 
>  I'm a user of the program xtc2tra and lately also tra2xtc. I tried to
>  use the two programs in both directions consecutively with an
>  xtc(binary)=20
>  file from CONCOORD (BL. de Groot) I got an error message and no xtc file
>  was again created. Am I right, that the xtc2tra and tra2xtc cannot work
>  together and
>  cannot read each others output? What I want to do is to convert a tra
>  file to
>  a xtc file with tra2xtc and tried to use it with the outputformat of
>  xtc2tra.
>  So how could it work then?
> 
>  regards
>  Gunter Neuman


____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________