VMD-L Mailing List

From: Josh Vermaas (vermaas2_at_illinois.edu)
Date: Thu Mar 28 2013 - 16:57:04 CDT

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 /
>>