Re: Specific Heat Calculation with VMD

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue May 30 2006 - 14:02:22 CDT

Hi Ozlem,
I just tried this exact thing on my windows system, and it worked ok
with the versions you are using. To clarify, when you specified the namd
path did you stop on the folder containing namd2.exe, or go straight
through and double click on the namd executable?
Peter

Ay■e Ízlem Sezerman wrote:

> Hi Peter,
> I specified the path directly to the NAMD executable. I am using
> NAMD_2.6b1_Win32-i686 .
>
> Thanks for your help
>
> Ozlem
>
> Peter Freddolino wrote:
>
>> Hi Ozlem,
>> just to clarify, you specified the path directly to the NAMD
>> executable you have installed? It's unclear from the wording of your
>> email. Also, what version of NAMD do you have installed?
>> Peter
>>
>> Ay■e Ízlem Sezerman wrote:
>>
>>> 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;
>>>
>>> Error;
>>>
>>>
>>> abnormal program termination
>>>
>>> abnormal program termination
>>> while executing
>>> "exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
>>> (procedure "namdrun" line 41)
>>> invoked from within
>>> "namdrun"
>>> (procedure "namdmain" line 46)
>>> 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)
>>>
>>> What could be the problem? Does anyone have an idea??
>>>
>>> Thanks for your time and help!!
>>> Regards,
>>>
>>> Ozlem
>>>
>>>
>>>
>>

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