[gmx-users] Understanding about the deleted trajectory file

[Justin A. Lemkul]

minnale wrote:
>
>  
> Thanks for your reply,
> I think you didnt get what I have asked. 
> I want to ask that, assume that one simulation is running, while 
> running the simulation By mistake although delete .trr file the 
> simulation runs in terminal like
>
> step 25258, will finish at Thu Jun 26 20:34:40 2008
>
> If deleted the .trr file where trjectory information will go?
> I hope you got it now.
>

If you're writing an .xtc file, the coordinates will be written to this 
file.  If you are hoping to analyze, for example, velocities from the 
.trr file, you're out of luck.  There is no place for this information 
to be written.  The simulation will continue, as I said before, but if 
you're looking for the contents of the .trr file, you won't get them. 

-Justin

> On Thu, 26 Jun 2008 Justin A.Lemkul wrote :
> >
> >
> >minnale wrote:
> >>
> >>
> >>Hi all,
> >>      I want to know one thing that if delete .trr file, still job 
> will be running (submitted job), where will go all these trajectories? 
> Regarding  .edr , .log the information will go to respective files by 
> update.
> >>      Can anyone tell that where trajectories will go, if those go 
> somewhere else, is there anyway to retrieve this trajectories.
> >>Thanks in advance.
> >>
> >>
> >
> >I'm not really sure what you mean.  If you delete a file, it is 
> lost.  Lesson learned in being careful.  The simulation will continue 
> to run, writing to the .log, .edr, and .xtc files, but it will not 
> regenerate or recover your .trr file.
> >
> >-Justin
> >
> >>
> >>Share Khan 
> <http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-home.htm/1050715198@Middle5/2203082_2195489/2198089/1?PARTNER=3&OAS_QUERY=null> 
>
> >>
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> >>
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> >-- ========================================
> >
> >Justin A. Lemkul
> >Graduate Research Assistant
> >Department of Biochemistry
> >Virginia Tech
> >Blacksburg, VA
> >jalemkul[at]vt.edu | (540) 231-9080
> >http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> >
> >========================================
> >
>
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================