[gmx-users] how to continue simulation?

Dallas Warren dallas.warren at vcp.monash.edu.au
Wed Jul 7 06:00:40 CEST 2004

>  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
When the only tool you own is a hammer, every problem begins to resemble a nail.

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