[gmx-users] question about g_energy and frames
spoel at xray.bmc.uu.se
Thu Nov 18 19:57:40 CET 2004
On Thu, 2004-11-18 at 11:55 -0500, Leonardo Sepulveda wrote:
> Hello list!!!
> I wrote a Perl script to launch g_energy , g_rms, g_girate and g_sas,
> read the resulting .XVG files and write a table with the values of the
> properties together. g_rms, g_girate and g_sas have the same format,
> it gives a list of values for each frame of the trayectory .
> Nevertheless when i run g_energy with this comand line
> g_energy -f ener.edr -o energies.xvg
> the .xvg file i obtain have the values for each time step calculated
> (or at least a lot of timesteps more than the frames in the
> trayectory). Does anybody knows how to obtain a .xvg file with only
> the values of the frames in the trayectory and not all the steps
you probably (and rightfully so!) have saved energies more often than
> Ahhh, and mi GROMACS version is 3.2.1.
> thanks and best regards
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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