[gmx-users] Need basic install help please
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
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
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. ???
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.
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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