[gmx-users] edr after several continuation.

[Dallas Warren]

>A simple question. Due to crush of one simulation, I restarted one job for
>several times. e.g. job1(0-500ps), job2(501-1000ps), job3(1001-1500ps). Then,
>after all of these, I need to concatenate the corresponding job1.trr job2.trr
>job3.trr files.
>However, how about the edr files? Is it necessary for me to concatenate 
>all the
>edr files for each job? For example, using
>eneconv -f job1.edr job2.edr job3.edr -o combined.edr

Yes, since each one only contains the energy information for the run it was 
generated from.

>So, when I use command "g_energy" to get the whole temperature changes in the
>1500ps, is it only correct to use that "combined.edr", instead of job3.edr?

Yes.

>Finally, How should I deal with job1.tpr job2.tpr job3.tpr?

What do you mean?  The tpr file simply contains the system information to 
commence a simulation (and is used by analysis scripts to provide atom 
types, bonds etc).

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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