[gmx-users] Re: gmx-users Digest, Vol 29, Issue 49

[Cesar Araujo]

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: cesar.araujo at oulu.fi

> Message: 1
> Date: Thu, 14 Sep 2006 22:10:18 +0100
> From: "Joanne Hanna" <J.F.Hanna at warwick.ac.uk>
> Subject: [gmx-users] Question about use of tpbconv
> To: <gmx-users at gromacs.org>
> Message-ID: <s509d32e.088 at liberator.csv.warwick.ac.uk>
> 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
> J.F.Hanna at warwick.ac.uk
>