[gmx-users] Need basic install help please

Mark Abraham Mark.Abraham at anu.edu.au
Fri Feb 9 08:27:38 CET 2007

Russell Green wrote:
> Again...pardon my Linux ignorance...I'm really new to this. 

Right, well take a deep breath, double check everything before you 
report something :-) If something doesn't work, then it's probably your 

> I found the 
> GMXRC in the /usr/local/gromacs/bin. There were 4 files with different 
> extensions. I tried the path changes...but nothing happens? Maybe I'm 
> doing something wrong...I went into .bash_profile with vi and entered 
> PATH=$PATH:/usr/local/gromacs/bin/GMXRC followed by export=PATH. I tried 
> GMXRC' and GMXRC.bash but nothing happens still. ???

That's not what I said to do. There are quicker ways to annoy people 
giving out free help, than not doing exactly what they say, but they 
mostly involve explosives. :-)

>             If gromacs is in /usr/local/gromacs, then you want to use
>             'source
>             /usr/local/gromacs/bin/GMXRC' in your .bash_profile. If that
>             doesn't
>             work, cd to /usr/local and do 'find * -name "GMXRC"' to find
>             where it is.

There are other things beside the change to PATH that you'll want to 
have done, and this GMXRC sourcing does them all. Dallas's advice was 
correct, but not as complete as you might prefer.

Note that this PATH variable is a list of places to look for things... 
not the things themselves, so your change to the PATH above was not 
consistent with Dallas' advice, and also never going to work. Also, just 
changing .bash_profile won't change anything until after .bash_profile 
gets read again when you log into a new shell, like I've said before.


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