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<blockquote type=cite class=cite cite>A simple question. Due to crush of
one simulation, I restarted one job for<br>
several times. e.g. job1(0-500ps), job2(501-1000ps), job3(1001-1500ps).
Then,<br>
after all of these, I need to concatenate the corresponding job1.trr
job2.trr<br>
job3.trr files. <br>
However, how about the edr files? Is it necessary for me to concatenate
all the<br>
edr files for each job? For example, using <br>
eneconv -f job1.edr job2.edr job3.edr -o combined.edr</blockquote><br>
Yes, since each one only contains the energy information for the run it
was generated from.<br><br>
<blockquote type=cite class=cite cite>So, when I use command
"g_energy" to get the whole temperature changes in the<br>
1500ps, is it only correct to use that "combined.edr", instead
of job3.edr?</blockquote><br>
Yes.<br><br>
<blockquote type=cite class=cite cite>Finally, How should I deal with
job1.tpr job2.tpr job3.tpr?</blockquote><br>
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).<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
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