VMD-L Mailing List

From: Viswanath Pasumarthi (v.pasumarthi_at_iitg.ernet.in)
Date: Tue Feb 03 2015 - 01:28:13 CST

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'. 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.