[gmx-users] tpr file

[Mark Abraham]

----- Original Message -----
From: Carla Jamous <carlajamous at gmail.com>
Date: Tuesday, May 25, 2010 22:54
Subject: [gmx-users] tpr file
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi everyone,
> 
> 
> please I have an important question: 
> When I continue my simulation, I do: tpbconv -s .tpr -extend    -s .tpr 
>                                                             mdrun -v -s .tpr -cpi .cpt -cpo .cpt
-o .trr -c .gro -x .xtc -e .edr -g .log
> 
> At one point of my simulation, I had a problem, the directory that contains all my topology and parameter files  has been deleted.
> 
> So does it affect my simulation? Does gromacs need the topology and parameters at each step or does it stock all of these in the .tpr file?

By design, everything necessary for mdrun is stored directly in the .tpr file, its other input files, or on its command line. So your simulation is fine as it is, or to continue.

Make backups! :-)

Mark