From: Elia Zumot (enz1+_at_pitt.edu)
Date: Sat Aug 08 2009 - 12:10:31 CDT
Thanks. It works fine now.
Btw, I don't know if its a bug or not but you sometimes have to regenerate
the XSC file even though its there.
> Hi Elia,
> the default parameter file used by namdenergy does not include cross
> terms, whereas your psf appears to use them. You should specify whatever
> parameter file you used in your simulations to namdenergy.
> Elia Zumot wrote:
>> Dear NAMD users,
>> I work with NAMD 1.8.6 on a Linux platform and have used it for SMD with
>> membrane proteins. Upon using the GUI NAMD Energy to measure the
>> interaction between the substrate and the protein (PME clicked, XSC and
>> parameter files determined) I clicked the "Run NAMDEnergy" and got a
>> message that:
>> "Program not found
>> Could not locate 'namd2'
>> Description: NAMD 2.x Molecular Dynamics Engine
>> Would you like to specify its path?"
>> If I do not specify the namd file I get "Error: couldn't execute "": no
>> such file or directory"
>> When I do specify the namd2.exe file in \NAMD_2.7b1_Win32\, I get an
>> "Error: Processor 0 exiting: Called Cmi Abort
>> Reason: FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR C NH1 CT1 C NH1
>> CT1 C NH1
>> Charm++ fatal error:
>> FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR C NH1 CT1 C NH1 CT1 C
>> I tried the same with VMD on windows XP (where everything runs normal
>> NAMD/VMD) and in this case I get a message that "Error:
>> This application has requested the Runtime to terminate it in an unusual
>> Please contact the application's support team for more information"
>> specifying the namd2.exe path.
>> What should I do?
>> Thanks for the help
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