[gmx-developers] suggestion: velocities.xtc
David van der Spoel
spoel at xray.bmc.uu.se
Tue Oct 17 11:40:51 CEST 2006
Tsjerk Wassenaar wrote:
> Actually, I did modify GMX3.3.1 to write velocities to a .xtc file
> and, although I do agree with the statements regarding the offsets and
> the need for precision, I find that there is definite benefit of using
> the .xtc format. The file is much smaller than a .trr file (using the
> same precision as for the positions, three decimals), although twice
> as large as the coordinate .xtc file.
I agree that it makes sense to do something like this. For most analysis
this will be sufficient and for restarts we have the trr. In summary, we
don't want to modify the existing format in order not to break other
programs (such ad VMD), so for version 4 we'll probably make a new format.
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://folding.bmc.uu.se
More information about the gromacs.org_gmx-developers