Re: Error with GUI NAMD Energy

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Fri Aug 07 2009 - 19:16:53 CDT

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.
Best,
Peter

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
> "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 NH1"
>
> I tried the same with VMD on windows XP (where everything runs normal with
> NAMD/VMD) and in this case I get a message that "Error:
> This application has requested the Runtime to terminate it in an unusual way:
> Please contact the application's support team for more information" after
> specifying the namd2.exe path.
>
> What should I do?
> Thanks for the help
>
> Elia
>

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