From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Tue Sep 22 2015 - 18:06:30 CDT

Hi Christopher,

Sorry for the late reply. I solved this issue, I basically had two NAMD
executables by the same name which was creating confusion. I have it fixed
now.

I have a question though. When I do the "scan torsion", there is a "Open
Torsion Explorer" button that is not there in the video tutorial. Could you
tell me what it is supposed to be used for? I was trying to use its
"Analyze trajectory" button, but nothing seemed to happen.

The other question I have is, from the video it isn't clear to me how to
proceed on the optimization. For example, in the video, one of the
dihedrals was duplicated. How do I know which one to duplicate? Also, when
the video showed changing the periodicities to 3, is that a default setting
(more like the 0.09 charge on aliphatic hydrogens), or was it specific to
the molecule being discussed in the example?

Best regards,
Chitrak.

On Mon, Sep 14, 2015 at 9:34 AM, Mayne, Christopher G <cmayne2_at_illinois.edu>
wrote:

> Chitrak,
>
> From the Opt. Bonded, set the NAMD bin just as you would when trying to
> perform the optimization. Open the TkCon (Extensions -> TkConsole) and
> type the following:
>
> exec $::ForceFieldToolKit::BondAngleOpt::namdbin
>
> Please respond with the output from the tkcon
>
> Regards,
> Christopher Mayne
>
>
>
> On Sep 11, 2015, at 8:26 AM, Chitrak Gupta wrote:
>
> > Hi there!
> >
> > I am working on the FFTK Bond optimization, and I got this error:
> >
> >
> >
> > ------------- Processor 0 Exiting: Called CmiAbort ------------
> > Reason: FATAL ERROR: Pair interaction calculation is not supported in
> CUDA version
> >
> > Charm++ fatal error:
> > FATAL ERROR: Pair interaction calculation is not supported in CUDA
> version
> >
> > ------------- Processor 0 Exiting: Called CmiAbort ------------
> > Reason: FATAL ERROR: Pair interaction calculation is not supported in
> CUDA version
> >
> > Charm++ fatal error:
> > FATAL ERROR: Pair interaction calculation is not supported in CUDA
> version
> >
> >
> >
> > I verified the NAMD binary I selected was namd2 (which is the CPU
> version). Is there some other setting to get it to use the CPU version?
> >
> >
> >
> > Regards,
> > Chitrak.
>
>