[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:
> 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,
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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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