VMD-L Mailing List

From: Kartik Tulsian (20bph053_at_nirmauni.ac.in)
Date: Sat Jul 16 2022 - 05:11:00 CDT

I Have been trying to use the NAMDenergy plugin in vmd to calculate Vdw and
electrostatic energies of my simulation, however upon running the plugin i
receive the following error.
FATAL ERROR: Unable to access config file namd-temp.namd
FATAL ERROR: Unable to access config file namd-temp.namd
    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)

the temporary file it is talking about is supposed to be generated by vmd
to store temp data so i am really confused as to what to do about this error