Hello Mark,
tpbconv is also used to extend the simulation run time.
try
a) tpbconv -h
or
b) tpbconv -s original.tpr -f original.trr -e original.edr. -o new.tpr -extend
750
you will get new.tpr file. Use this new.tpr file for the mdrun program for the
continuation of your simulation till 1.5ns
Alok
----- Original Message -----
From: Mark Zottola
To: Discussion list for GROMACS users
Sent: Sunday, August 19, 2007 11:17 PM
Subject: Re: [gmx-users] Restart
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 <[EMAIL PROTECTED]> 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:[EMAIL PROTECTED], [EMAIL PROTECTED]
mob:09415473973
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