[gmx-users] restarting a run using tpbconv

Alan Dodd anoddlad at yahoo.com
Sun Jul 22 18:47:21 CEST 2007

I noticed the time provided was:
tpbconv -s protein.tpr -f protein.trr -o protein2.tpr -time -1300
I'd have thought Gromacs would have provided an error if this were the case, but it may be that it's taken the frame closest to the (negative) time requested, and consequently just removing the minus sign would fix it?

----- Original Message ----
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Sunday, July 22, 2007 3:00:06 AM
Subject: Re: [gmx-users] restarting a run using tpbconv

Yang Ye wrote:
> The velocity is in the trr file. How many frames you have in 
> protein.trr? What's its last frame?
> You also need to supply the energy file to tpbconv.

For an exact restart you need a frame with positions, velocities, and 
for (e.g.) pressure coupling, an energy file. See section 7.3 for the 
.mdp options that control how often these get output. You're stuck with 
whatever problem your previous choices have created, however. The energy 
file will not create velocities...

gmx-users mailing list    gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Be a better Globetrotter. Get better travel answers from someone who knows. Yahoo! Answers - Check it out.

More information about the gromacs.org_gmx-users mailing list