VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Jul 24 2007 - 13:26:29 CDT

Hi Virginia,
please try running namdenergy with the debug option on, and then have a
look at the error message in the .log file that is created. This should
at least give a better idea of what went wrong with the namd run (please
send or post that error if it doesn't allow you to figure out what is
going on). Having two dcd files should not be an issue so long as they
were both loaded into VMD.
Best,
Peter

virginia miguel wrote:
> hi everybody;
> I am trying to calculate interactions energy of a
> tetrameric protein using NAMDEnergy plugin. I have already achive it
> for the wt protein and now I am trying to do it for a mutant, but the
> following message of error apears on screen:
>
> 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 70)
> invoked from within
> "namdmain"
> (in namespace inscope "::namdEnergy" script line 18)
> invoked from within
> "::namespace inscope ::namdEnergy {
> mol top $currentMol
> variable sel1
> variable sel2
> variable nsel
> set energy ""
> if ..."
> 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)
>
> I do not now if this could be due to that i have two dcd files for it
> or something els I do not realize of. I would appreciate If anyone can
> help with it
>
> ------------------------------------------------------------------------
>
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