[gmx-users] Restart without energies

[Guillem Portella]

Hi Jordi,

Now it's too late, but you can always change the mdp option for the frequency 
of edr writing, nstenergy option. 
If it's just some ps, maybe it's not really worth doing much about it. 
Reruning the simulation to get an energy file it's possible with the -rerun 
option in mdrun, feeding in your trajectory.

Cheers,

Guillem


On Friday 31 March 2006 11:19, Jordi Camps wrote:
> Hello!
>
> I've been running a simulation for a few picoseconds when the machine
> crashed. The I tryied to use tpbconv, but it said that the .edr file is
> empty and cannot generate the .tpr file. I suppose that it is due to
> buffering issues that the .edr file was not written and the .trr file was
> written.
> Is there any way to quickly get an energy file for the trajectory that we
> have without having to rerun all the simulation?
>
> Thanks a lot!
>
> --
> Jordi Camps Puchades
> jcamps at lsi.upc.edu
> Supercomputing research, support and development
>
> Barcelona Supercomputing Center   | Instituto Nacional de Bioinformática
>
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-- 
***************************************************************
 Guillem Portella 
 Computational biomolecular dynamics group at the 
 Max Planck Institute for Biophysical Chemistry 
 Am Fassberg 11 
 D-37077 Goettingen -- Germany --
 phone: ++49-551-2012309 
 fax: ++49-551-2012302 
 Email: gportel at gwdg.de 
 webpage:http://www.mpibpc.mpg.de/groups/grubmueller/start/people/gportel/index.php 
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