[gmx-users] Need basic install help please

Balamurugan.R rb at hcl.in
Fri Feb 9 08:25:14 CET 2007


If I am right, the following command in the source directory should do the
job for you

./configure <options>


make install

make link


if you have set the path manually, then instead of trying GMXRC, try one of
the below commands

luck or luck_d 

mdrun -h or mdrun_d -h



Best Regards,



From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Russell Green
Sent: Friday, February 09, 2007 12:43 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Need basic install help please


Again...pardon my Linux ignorance...I'm really new to this. 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. ???



Russell Green


On 2/9/07, Russell Green <russellwgreen at gmail.com> wrote: 

Ok...I tried the find command and it tells me there's no such file or
directory?? Now I really don't know what to do. 


Russell Green


On 2/9/07, Russell Green <russellwgreen at gmail.com > wrote: 

Oh...I see. I will try that. I'm re-compiling it just to make sure
everything is at default.




On 2/9/07, Mark Abraham <Mark.Abraham at anu.edu.au > wrote: 

Russell Green wrote:
> Pardon my ignorance of Linux...but after remembering I did the standard
> install I went searching for /usr/local/ and gromacs is definitely in 
> there. I typed the "which mdrun" and I just got some no-result message.
> So if the paths are my problem...do I just edit the .bash_profile in the
> home/russell/ directy as I have it?

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. 

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