VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Jun 10 2009 - 09:47:29 CDT

Andres,
  Which VMD version are you using? There have been a few updates
to the NAMDenergy plugin that may have already fixed the problem you're
having particularly if your problem occured with an older version.
Can you try the new VMD 1.8.7 beta 5 version and let us know if
that fixes your problem?

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Jun 10, 2009 at 01:59:51PM +0000, Andres Morales N wrote:
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> 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
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-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078