[gmx-users] automatic selections with interactive gmx commands
spoel at xray.bmc.uu.se
Mon May 31 14:53:22 CEST 2004
On Mon, 2004-05-31 at 12:38, Oliver Beckstein wrote:
> > I would like to pass selections (eg. temperature or total energy in
> > g_energy) in an automatic way, without waiting for the prompt and
> > inserting it by hand.
> > How can I do?
> echo -e '3\n9\n5' | g_whatever
> (selects 3, 4, and 5)
this works, but it depends on you knowing which numbers to choose. At
some stage it should be possible to select by name, if someone wishes to
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