[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:
> Hi:
> 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

More information about the gromacs.org_gmx-users mailing list