[gmx-users] problem after installation
Kim Jessica Novacek
Kim.J.Novacek at campus.lmu.de
Thu May 7 13:44:38 CEST 2015
I was at this step of the installation:
GROMACS installs the script "GMXRC" in the "bin" subdirectory of the
installation directory (e.g. "/usr/local/gromacs/bin/GMXRC"), which
you should source from your shell:
It will detect what kind of shell you are running and set up your
environment for using GROMACS. You may wish to arrange for your login
scripts to do this automatically; please search the web for
instructions on how to do this for your shell.
Many of the GROMACS programs rely on data installed in the
"share/gromacs" subdirectory of the installation directory. By
default, the programs will use the environment variables set in the
"GMXRC" script, and if this is not available they will try to guess
the path based on their own location. This usually works well unless
you change the names of directories inside the install tree. If you
still need to do that, you might want to recompile with the new
install location properly set, or edit the "GMXRC" script.
is the GMXRC script the "gmx[...].bash file?
when I try source with this file nothing happens.
What do I have to do, when the installation is done to run gromacs?
Is there a user interface?
Thanks in advance
Kim J. Novacek
More information about the gromacs.org_gmx-users