[gmx-users] bash: genrestr: command not found

[Smith, Micholas D.]

Another quick note is that if gromacs was installed with mpi support the default binary is not gmx but instead gmx_mpi (this could have been changed during the configuration point in your install, but I would check if you have gmx_mpi instead of gmx just in case).


===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Peter Stern <peter.stern at weizmann.ac.il>
Sent: Thursday, December 10, 2015 5:02 AM
To: 'gmx-users at gromacs.org'
Subject: Re: [gmx-users] bash: genrestr: command not found

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-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Puneet
Sent: Thursday, December 10, 2015 11:17 AM
To: gromacs.org_gmx-users at 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 at localhost AD]# gmx genrestr -f lig.gro -o lig.itp -fc 1000 1000 1000

bash: gmx: command not found

[root at 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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