[gmx-users] Cuted trr file not readable

Jochen Hub jhub at gwdg.de
Tue Jan 22 16:41:18 CET 2008

Edvin Erdtman wrote:
> Hi
> I have made a mistake... I have deleted the trr file while computing. 
> The system continue saving to the same filename, but the first 950 ps 
> is lost. that is ok I don't need it, but now I want to enlong the 
> simulation by using tpbconv. The file is not readable since it can not 
> determine the precision of the file (that is the error I got, "can not 
> determine precision of trn file"). Is it in any manner possible to 
> restore, so the trr molecule can be used?
> /Edvin
As far as I know the trr file is lost (please correct me if I am wrong). 
However, you can also extend the run from the final snapshot of the 
simulation, taken from confout.gro or from the xtc. Since the system is 
highly chaotic the little difference to the "exact" extension using the 
trr and the edr is anyway lost within picoseconds. To get the times 
right in the extended xtc, trr and edr just change t_init in the mdp file.

Cheers, Jochen

Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de

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