[gmx-developers] rebuild the .traj file from .gro files

Justin A. Lemkul jalemkul at vt.edu
Fri Feb 20 00:39:06 CET 2009

Ana West wrote:
> Hello,
> I ran a series of important simulations and I do not have my topol.tpr 
> or traj.trr files anymore. I do however still have the confout.gro files 
> for all the frames composing my trajectories. Is there a way for me to 
> reconstruct my traj.trr files and the topol.tpr files from the  
> confout.gro files and topol.top files?

You can use trjconv to convert each .gro for every frame to a .trr format, then 
concatenate them with trjcat.  This will not, however, restore velocity 
information.  I also think that you will not have the same precision as the 
original .trr file.

As for the .tpr, just run grompp again.


> Using gmxdump I learned of the type of information contained in a binary 
> .tpr and .trr file. However, I do not seem to figure out how to convert 
> the ASCII files to their corresponding binary files. Do you guys have 
> any suggestions for me?
> Thank you,
> Ana
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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