[gmx-users] g_angle gets confused by switching default output file names.
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 10 07:53:01 CEST 2006
chris.neale at utoronto.ca wrote:
> g_angle -ov angaver.xvg :: yields average angle
> g_angle -ov angdist.xvg :: yields angle distribution
> My Gromacs-3.3 command was:
> g_angle -ov x.xvg -type dihedral -f traj.xtc -s topol.tpr -n my.ndx
> Easily avoided, just posting a notice.
OK, maybe the program is a bit braindead but actually none of the
gromacs programs checks for double filenames. If you check your
directory you'll find a backup file #angdist.xvg.1# with the average
angle as well as angdist.xvg with the distribution. The average is
written first, then the file is backuped and the distribution is written.
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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
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