From: Pawel Kedzierski (pawel.kedzierski_at_pwr.edu.pl)
Date: Tue Feb 03 2015 - 03:23:32 CST

Dear Viswanath,
W dniu 03.02.2015 o 08:28, Viswanath Pasumarthi pisze:
> Hi,
>
> I have been trying to calculate nonbonded interaction energies using
> NAMDEnergy plugin in VMD. On specifying the path to namd2.exe
> (NAMD_2.9_Win32-multicore) when prompted for, after running the
> NAMDEnergy, it results in an error message, 'namd2.exe has stopped
> working'.
This is just a wild guess inspired by the info below that you run it on
Windows, because my students had similar problems.
NAMD2 for Windows does not have an installer and is distributed as a zip
file. You need to extract everything from this zip file, not just
namd2.exe - otherwise the program can't load libraries it is linked with
and dies.
HTH,
Pawel

> The simulations were run on a linux cluster installed with
> NAMD_2.9_Linux-x86_64-multicore version. I tried specifying both versions
> of the setup files, but both gave the same error. What causes this error
> and how to solve this issue?
>
> 'Application Error' Dialog:
> This application has requested the Runtime to terminate it in an unusual way.
> Please contact the application's support team for more information.
>
> This application has requested the Runtime to terminate it in an unusual way.
> Please contact the application's support team for more information.
> 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)
>
> OS: 64-bit Windows 8.1
>
> Sincerely,
> Viswanath.
>