[gmx-users] how to continue simulation?

Kay Gottschalk kay.gottschalk at weizmann.ac.il
Wed Jul 7 08:36:51 CEST 2004

You also might want to include the .edr file (tpbconv -s last_run.tpr  
-f last_run.trr  -e last_run.edr -o next_run.tpr -extend 1000).

On Jul 7, 2004, at 7:00 AM, Dallas Warren wrote:

>>  One can certainly use the .gro file at the end of
>> the simulation to start with, but my concern is that
>> the gro file has a lower precision compared to the
>> .trr file - can we use the ending point of .trr file
>> as a start? The tpbconv can do this, but it is useful
>> when the original simulation crashed.
> tpbconv -s last_run.tpr -f last_run.trr -o next_run.tpr -extend 1000
> That is what I use.  Just need to get the trr written out at the end  
> so that you have the full precision to start again.  If you don't want  
> to waste redoing runs because of a crash, then just get the trr to  
> write out every couple of hours or so.  Saves on space as well (by  
> using the xtc file format for the trajectory output), but you will  
> only waste a hour or so of CPU time if it crashes.
> Catch ya,
> Dr. Dallas Warren
> Research Fellow
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9083
> ----------------------------------------------------------------------- 
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> When the only tool you own is a hammer, every problem begins to  
> resemble a nail.
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Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science

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