[gmx-users] Problems with XTC Files
David van der Spoel
spoel at xray.bmc.uu.se
Sat Dec 1 21:26:06 CET 2001
On Sat, 1 Dec 2001, Christoph Meier wrote:
>I running a simulation using GROMACS 2. One of the trajectory output files
>(the XTC one) seems to be faulty:
>when I try to run programs on it (e.g. trjconv or g_rms) all of them crash at the same
>point in the simulation.
>I think there is something wrong with my file.Is there a way of repairing this ?
>My simulation is still running and my trajectory files get updated usual.
>The TRR file seems to be woring fine.
>I would be grateful for any kind of advice you could give me !
Kill the simulation and restart it from where the error in the xtc started
(tpbconv -s topol -f traj -o cont -time 10000000)
Fill in the right number for the time there.
Use gmxcheck to see what is the last valid frame.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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