[gmx-users] Restart

[David van der Spoel]

Mark Zottola wrote:
> Dil,
>  
> Thanks for the post.  However, my original job was set for 750 ps 
> and ran successfully.  Now, I would like to run an additional 750 ps.  
> The tbpconv seems more for restarting after a crash or modifying the 
> original system.  I only want to achieve a 1.5 ns simulation.  So my 
> questions remain.

answer was correct nevertheless. tpbconv -f -e -s -o -until 1500
>  
> Thanks,
>  
>  
> Mark
> 
>  
> On 8/19/07, *Dilraj Lama* <dennis at iitk.ac.in <mailto:dennis at iitk.ac.in>> 
> wrote:
> 
> 
>      > I know this will get an rtfm response, however, I am writing this
>     after
>      > looking at the online help pages and perusing the email archive.
>      >
>      > Simply put, I have a 750 ps simulation that I want to run for
>     another 750
>      > ps.  Is there a clear explanation somewhere for how one should do
>     this?
> 
>     use tpbconv with -extend option
> 
>      > Specifically, if I shut off the gen_vel option in my mdp file and
>     use the
>      > the "-t" option to specify my first trajectory file are these the
>     only
>      > changes necessary?  If I keep all other options identical will I
>     get the
>      > 750
>      > ps continuation I desire?
> 
>     There is no need to change the mdp file.Have a look at the tpbconv
>     options.
>      >
>      > Thanks for the help.
>      >
>      >
>      > Mark
>      > _______________________________________________
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> 
> 
>     --
>     Dilraj Lama,
>     Graduate student,
>     Bioinformatics and Biomolecular Simualtion lab,
>     Dept. of BSBE;IITK-kanpur,
>     Uttar pradesh,India-208016.
>     email:dennis at iitk.ac.in <mailto:email:dennis at iitk.ac.in>,
>     dilraj2002 at yahoo.com <mailto:dilraj2002 at yahoo.com>
>     mob:09415473973
> 
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> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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