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

David van der Spoel spoel at xray.bmc.uu.se
Mon Feb 23 10:49:25 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?
> 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?

if the gro files are numbered it should be possible with a single trjcat 

trjcat -f 1.gro 2.gro 3.gro -o kkk.trr

> Thank you,
> Ana
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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