[gmx-users] Trajectory Problem
David van der Spoel
spoel at xray.bmc.uu.se
Mon May 16 13:11:23 CEST 2005
On Mon, 2005-05-16 at 07:02 -0400, Anthony Cruz wrote:
> I have a trr file of about 16G. When I convert the file to xtc the file end in
> 2G. The question is if both files will have the same information so I can
> keep only the xtc file with out any problem?
You will loose velocities (necessary for continuation). Use gmxcheck for
testing your files.
> If I transform the trr (shuffle + sort) to xtc (shuffle + sort) and the use
> the xtc (shuffle + sort) to make a des shuffle xtc the results will be the
> same as I use the trr (shuffle + sort)?
Yes, although there is no obvious way to unsort a file.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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