Hi Joanna,
You can use your last *.tpr/trr/edr files to continue a simulation. The only
thing to be aware is if the integrity of the last files is conserved. If not
(for example after a system crash), you should exclude the last frame in
order to avoid inconsistencies.
Regards,
César.-
-----------------------------------------------------------
Cesar Araujo, Lic. of Chemistry
Department of Molecular Endocrynology
Oulu University Hospital
FIN-90029 OYS, OULU, FINLAND
phone: +358 8 3155632
e-mail: [EMAIL PROTECTED]
Message: 1
Date: Thu, 14 Sep 2006 22:10:18 +0100
From: "Joanne Hanna" <[EMAIL PROTECTED]>
Subject: [gmx-users] Question about use of tpbconv
To: <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=US-ASCII
Hi
I have a quick question. When you use tpbconv to continue runs what
exactly is taken from the *.edr and *.trr files? For instance if I have to
run my simulation in short batches of 1ns is it sufficient to just use the
run3 files to continue the run (2ns-3ns) or should thr run1, run2 and run3
files by concatenated and then a run4 file generated using the complete
edr and trr files.
Thanks
Jo
Joanne Hanna
Department of Chemistry
University of Warwick
Coventry
CV4 7AL
(02476) 574623
[EMAIL PROTECTED]
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