[gmx-users] installation

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 24 16:18:59 CET 2010

Quoting Rossella Noschese <noschese.rossella at gmail.com>:

> Hi all, I'm trying to install gromacs.4.5.3 on fedora 13.
> I followed the instruction on the website, I completed my make install and
> this was the output:
>   GROMACS is installed under /usr/local/gromacs.
> Make sure to update your PATH and MANPATH to find the
> programs and unix manual pages, and possibly LD_LIBRARY_PATH
> or /etc/ld.so.conf if you are using dynamic libraries.
> Please run "make tests" now to verify your installation.
> If you want links to the executables in /usr/local/bin,
> you can issue "make links" now.
> Since I understood I could set my environment later, I directly complete my
> make links.
> Then I added in my .bashrc the line:
> source /usr/local/gromacs/bin/GMXRC.bash
> and it was added to mi $PATH and also my $MANPATH seems to be right
> (/usr/local/gromacs/share/man:)
> When I type GMXRC in the shell it comes:
> [Rossella at topolone ~]$ GMXRC
> /usr/local/gromacs/bin/GMXRC: line 35: return: can only `return' from a
> function or sourced script
> /usr/local/gromacs/bin/GMXRC: line 44: CSH:: command not found
> /usr/local/gromacs/bin/GMXRC.csh: line 8: syntax error near unexpected token
> `setenv'
> /usr/local/gromacs/bin/GMXRC.csh: line 8: `if (! $?LD_LIBRARY_PATH) setenv
> Is there anyone that could help me?

You don't run GMXRC directly, you have to "source GMXRC," but since you've
already done that in your .bashrc, there's no need to do it again.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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