[gmx-developers] extraction of trj files

Dave Segala segalad at egr.uri.edu
Sat Dec 29 18:55:55 CET 2007

To Gromacs Developers:

   I have simulated my protein and have my trajectory file with both
position and velocity for each atom. What I am trying to do is take
those positions and velocities and store them into their own
arrays/matrices as a matfile (matlab file). The way I am doing this
seems to be not the right or best way. I redirect the output of the trj
using gmxdump to a text file (gmxdump -f file.trj > file.txt). The trj
file is 8GB and the text file is 30GB.
  Is there anyone that can give me the structure of the trj file(I know
its binary) to bypass the text file? Does anyone have a better way of
extracting the pos and vel into matlab arrays/matrices.

With Best Regards,

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