VMD-L Mailing List

From: Anurag Sharma (Anurag.Sharma_at_my.ndsu.edu)
Date: Thu Mar 28 2013 - 17:06:58 CDT

Hi Josh,

    Thanks for the reply. I have done the same. But as I mentioned in later part of my ques. When I specify the path it gives me other error. I uninstalled and re-installed the software but still not figure what is the exact problem.

Anurag

Sent from my iPhone

On Mar 28, 2013, at 4:57 PM, "Josh Vermaas" <vermaas2_at_illinois.edu<mailto:vermaas2_at_illinois.edu>> wrote:

Hi Anurag,

You need to specify where a namd2 binary is, usually the same executable that you used to run the simulation. For instance, on my machine at home, I have my NAMD folder on the desktop, and so the path in my case would be C:\stuff-I-don't-remember\Desktop\NAMD, which is the folder with the namd2 binary in it.

-Josh

On 03/28/2013 03:25 PM, Anurag Sharma wrote:
Dear VMD users,


I work with VMD 1.9.1 on a Window7 platform and have used it for MD simulations. Upon using the NAMD Energy to measure the interaction. I clicked the "Run NAMDEnergy" and got a message that:
"Program not found
Could not locate 'namd2'
Description: NAMD 2.x Molecular Dynamics Engine
Would you like to specify its path?"

If I do not specify the namd file I get "Error: couldn't execute "": no
such file or directory"

When I do specify the namd2.exe file in \NAMD_2.9\, I get an error
"Error: Processor 0 exiting: Called Cmi Abort
Reason: FATAL ERROR: UNABLE TO OPEN .psf FILE I:��ResearchSnapshots and datasnapshots and dataSnapshotsfilename?pcl rial_8Energyfilename.psf

    while executing
"exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
    (procedure "namdrun" line 56)
    invoked from within
"namdrun"
    (procedure "namdmain" line 76)
    invoked from within
"namdmain"
    (in namespace inscope "::namdEnergy" script line 19)
    invoked from within
"::namespace inscope ::namdEnergy {
      mol top $currentMol
      variable sel1
      variable sel2
      variable nsel
      set energy ""
      set..."
    invoked from within
".namdenergy.gobutton invoke"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke]"
    (procedure "tk::ButtonUp" line 24)
    invoked from within
"tk::ButtonUp .namdenergy.gobutton"
    (command bound to event)"

What should I do?
Thanks for the help

Anurag