[gmx-developers] how to write a xtc file in c
David van der Spoel
spoel at xray.bmc.uu.se
Thu Aug 10 09:01:37 CEST 2006
Dongsheng Zhang wrote:
> Dear GMX developers,
> I want to write a xtc file to do rerun to get a special potential
> energy. Could you please tell me how to write a xtc file in c from a gro
> file (with multiple frames got from a xtc file, without velocity)? Thank
> you for your help!
> By the way, I know mdrun -rerun can read a gro file, but I think using
> xtc file can save space.
yes and it has the same accuracy (picometer)
> All the best!
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
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