[gmx-users] extending simulation

sun.iba2 sun.iba2 at gmail.com
Wed Aug 10 14:04:16 CEST 2016

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

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?

Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list