VMD-L Mailing List

From: shome sankar bhunia (shome.sankar_at_gmail.com)
Date: Fri Mar 25 2011 - 08:28:50 CDT

I am facing problem regarding energy analysis in VMD. I have a protien
structure associated with a ligand that resulted from a docking study ie a
ligand protein complex. After a MDS of the above mentioned complex i loaded
the frames in VMD to calculate the NAMD enrgy,for which after a certain
interval (when the .dcd files have been created )error messages are
displayed such as no such file or directory .The detailed error message is

couldn't execute "": no such file or directory
couldn't execute "": no such file or directory
    while executing
"exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.${i}.log"
    (procedure "namdrun" line 75)
    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 22)
    invoked from within
"tk::ButtonUp .namdenergy.gobutton"
    (command bound to event) 

-- 
*Regards
**Shome Sankar Bhunia
Medicinal & Process Chemistry Division
Central Drug Research Institute
Lucknow-226001
*