[Fwd: Specific Heat Calculation with VMD]

From: Ay■e Ízlem Sezerman (asezerman_at_su.sabanciuniv.edu)
Date: Fri May 26 2006 - 09:29:31 CDT

-------- Original Message --------
Subject: Specific Heat Calculation with VMD
Date: Fri, 26 May 2006 16:46:02 +0300
From: Ay■e Ízlem Sezerman <asezerman_at_su.sabanciuniv.edu>
To: namd-l_at_ks.uiuc.edu

Hi ,

I am trying to calculate specific heats for my simullations. I have VMD
1.8.4 version for windows.
And I exactly perform what is written on page 49 in NAMD tutorial. There
it is written to use NAMD energy plugin first.
But a message comes out saying "cannot find namd2 would you like to
specify it path" I specify its path . and another application error
message displays as follows;


abnormal program termination

abnormal program termination
   while executing
"exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
   (procedure "namdrun" line 41)
   invoked from within
   (procedure "namdmain" line 46)
   invoked from within
   (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)

What could be the problem? Does anyone have an idea??

Thanks for your time and help!!


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