Hii Peter
Thank you for your valuable suggestion. I will check and ask you again
whether it is working or not.
Regards
Puneet
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Sent: 10 December 2015 16:30
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Subject: gromacs.org_gmx-users Digest, Vol 140, Issue 38
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Today's Topics:
1. Re: bash: genrestr: command not found (Peter Stern)
--
Message: 1
Date: Thu, 10 Dec 2015 10:02:37 +
From: Peter Stern <peter.st...@weizmann.ac.il>
To: "'gmx-us...@gromacs.org'" <gmx-us...@gromacs.org>
Subject: Re: [gmx-users] bash: genrestr: command not found
Message-ID: <9B479B1E75CB414487F6812A62434B24B4784190@IBWMBX04>
Content-Type: text/plain; charset="us-ascii"
This is a unix/linux problem, not a gromacs problem.
And as such, I strongly suggest that you not run such commands as root, but
rather as an ordinary user.
Running commands as root, especially if you know little or no unix/linux can
be very dangerous.
The problem is probably in your path. The shell needs to know where the gmx
executable is located.
There are several linux approaches to that, but for now, find out where gmx
is installed, and do the following:
export GMXDIR="location of gmx executable"
source $GMXDIR/GMXRC
Then it should work.
Regards,
Peter Stern
-Original Message-
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
[mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of
Puneet
Sent: Thursday, December 10, 2015 11:17 AM
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] bash: genrestr: command not found
Hello
I am using command
"genrestr -f jz4.gro -o posre_jz4.itp -fc 1000 1000 1000" for Restraining
the Ligand but I am facing following error
[root@localhost AD]# gmx genrestr -f lig.gro -o lig.itp -fc 1000 1000 1000
bash: gmx: command not found
[root@localhost AD]# genrestr -f lig.gro -o lig.itp -fc 1000 1000 1000
bash: genrestr: command not found
Kindly tell me where is the problem. Please reply me as soon as possible.
Thanks in advance
Puneet
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