[gmx-users] Running a Demo Calculation

Justin Lemkul jalemkul at vt.edu
Wed Jun 19 17:35:41 CEST 2013

On 6/19/13 11:26 AM, Raji Viswanathan wrote:
> I recently installed gromacs-4.5.5 and attempted to run the demo calculation.  I did not get new xterm windows opened and also get the following error:
> Starting Trajectory viewer...
> ngmx: Command not found.
> [1] 23192
> [1]    Exit 1                        ngmx -f cpeptide_md -s cpeptide_md
> I would appreciate your help in solving this.

Apparently your computer does not have the X window libraries necessary to 
install ngmx, and thus it was skipped during installation.

Note that there are vastly better tutorials available for learning Gromacs.  The 
demo doesn't teach much of anything, it just runs through some commands.  It was 
for that reason that the demo was removed for version 4.6.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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