[gmx-users] Restart

[Mark Zottola]

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.

Thanks,


Mark


On 8/19/07, Dilraj Lama <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,dilraj2002 at yahoo.com
> mob:09415473973
>
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