VMD-L Mailing List
From: Viswanath Pasumarthi (v.pasumarthi_at_iitg.ernet.in)
Date: Tue Feb 03 2015 - 04:07:45 CST
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> Dear Viswanath,
> W dniu 03.02.2015 o 08:28, Viswanath Pasumarthi pisze:
>> Hi,
>>
>> I have been trying to calculate nonbonded interaction energies using
>> NAMDEnergy plugin in VMD. On specifying the path to namd2.exe
>> (NAMD_2.9_Win32-multicore) when prompted for, after running the
>> NAMDEnergy, it results in an error message, 'namd2.exe has stopped
>> working'.
> This is just a wild guess inspired by the info below that you run it on
> Windows, because my students had similar problems.
> NAMD2 for Windows does not have an installer and is distributed as a zip
> file. You need to extract everything from this zip file, not just
> namd2.exe - otherwise the program can't load libraries it is linked with
> and dies.
> HTH,
> Pawel
No, all files have been extracted from the zip file, and the library files
are available in the same directory.
>
>> The simulations were run on a linux cluster installed with
>> NAMD_2.9_Linux-x86_64-multicore version. I tried specifying both
>> versions
>> of the setup files, but both gave the same error. What causes this error
>> and how to solve this issue?
>>
>> 'Application Error' Dialog:
>> This application has requested the Runtime to terminate it in an unusual
>> way.
>> Please contact the application's support team for more information.
>>
>> This application has requested the Runtime to terminate it in an unusual
>> way.
>> Please contact the application's support team for more information.
>> while executing
>> "exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
>> (procedure "namdrun" line 56)
>> invoked from within
>> "namdrun"
>> (procedure "namdmain" line 76)
>> invoked from within
>> "namdmain"
>> (in namespace inscope "::namdEnergy" script line 19)
>> invoked from within
>> "::namespace inscope ::namdEnergy {
>> mol top $currentMol
>> variable sel1
>> variable sel2
>> variable nsel
>> set energy ""
>> set..."
>> 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)
>>
>> OS: 64-bit Windows 8.1
>>
>> Sincerely,
>> Viswanath.
>>
>
>
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