[gmx-users] tpr file

Justin A. Lemkul jalemkul at vt.edu
Tue May 25 14:56:27 CEST 2010

Carla Jamous wrote:
> 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?

The .tpr file contains all the necessary coordinates, velocities, simulation 
parameters, and topology information.  There is no repetitive reading from your 
.top file.  So if you lost your .top, you can still run a simulation.  Just 
don't lose your .tpr file, too...


> Thank you
> Carla


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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