[gmx-users] problem after installation

Mark Abraham mark.j.abraham at gmail.com
Thu May 7 13:48:45 CEST 2015


On Thu, May 7, 2015 at 1:45 PM Kim Jessica Novacek <
Kim.J.Novacek at campus.lmu.de> wrote:

> hello,
> 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:
>    source /your/installation/prefix/here/bin/GMXRC
> 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.

No, the GMXRC script is called GMXRC. You want a command like

source /usr/local/gromacs/bin/GMXRC

(or whatever is actually appropriate for where you installed it).

> What do I have to do, when the installation is done to run gromacs?
> Is there a user interface?

GROMACS is a set of UNIX-style command-line programs. You might want to
start with some of the material here


Thanks in advance
> Kim J. Novacek
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