VMD-L Mailing List

From: Andres Morales N (andresmoralesn2_at_hotmail.com)
Date: Wed Jun 10 2009 - 08:59:51 CDT

 Dear VMD users:
 
 
I was trying to use NAMDEnergy tool from VMD to calculate enery of a system (protein within water sphere). A tried to calcule the energy of protein, but the following mistake appeared:
 
 abnormal program termination
abnormal program termination
    while executing
"exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
    (procedure "namdrun" line 43)
    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)

 
 Do anybody know how can I solve it...

Thanks a lot

Andres

 
 
 
 
 
 
 
 
 
 
_________________________________________________________________
Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy!
http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us