[gmx-users] extending simulation

[Dd H]

Maybe you can dump the frame at t=50 ns using "gmx trjconv" and use "gmx
grompp" to do an extending simulation when you don't have a .cpt file. Of
course this is not an exact continuation.

On 10 August 2016 at 20:04, sun.iba2 <sun.iba2 at gmail.com> wrote:

> You must have provided 50000 for -extend flag in convert-tpr. Right? Then
> It should work. Start your mdrun with new.tpr.
> Or if it does not work, try changing the .mdp file options and adjust
> those. Recently I posted similar query and Dr. Lemkul replied. Please find
> that thread in the mailing list. The mail will redirect you to "How to
> extend simulation" page of Gromacs.
> May I know why you don't have checkpoint file.
> Best Wishes
> Suniba
>
>
> Sent from Samsung Mobile
>
> <div>-------- Original message --------</div><div>From: Neha Gandhi <
> n.gandhiau at gmail.com> </div><div>Date:10/08/2016  1:32 PM  (GMT+05:30)
> </div><div>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> </div><div>Cc:  </div><div>Subject: [gmx-users] extending simulation
> </div><div>
> </div>Dear List,
>
> I have only .xtc, .edr, .top and .tpr files. I want to extend my runs. I
> tried converting .xtc to .trr. Then I tried using both grompp and/or
> convert-tpr tools to extend my runs as recommended by gromacs manual.
>
> However, when I input new tpr file to mdrun it starts the run with time=0
> ps. I want the simulation to start with t=50 ns after previous run.
>
> Is there a way to work around this without .cpt file?
>
> Regards,
> Neha
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