Specific Heat Calculation with VMD

From: Ay■e Ízlem Sezerman (asezerman_at_su.sabanciuniv.edu)
Date: Fri May 26 2006 - 08:46:02 CDT

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!!


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:43:38 CST