[Fwd: Re: Specific Heat Calculation with VMD]

From: Ay■e Ízlem Sezerman (asezerman_at_su.sabanciuniv.edu)
Date: Mon May 29 2006 - 08:31:31 CDT

-------- Original Message --------
Subject: Re: namd-l: Specific Heat Calculation with VMD
Date: Mon, 29 May 2006 08:38:52 +0300
From: Ay■e Ízlem Sezerman <asezerman_at_su.sabanciuniv.edu>
To: Peter Freddolino <petefred_at_ks.uiuc.edu>
CC: namd-l_at_ks.uiuc.edu
References: <4477069A.8050506_at_su.sabanciuniv.edu>
<44771F1A.8010705_at_ks.uiuc.edu>

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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