From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Sep 08 2014 - 01:19:49 CDT
Thanks a lot, I'll see how far I can get ;)
Norman Geist.
> -----Ursprüngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von Jim Phillips
> Gesendet: Freitag, 5. September 2014 21:35
> An: Norman Geist
> Cc: namd-l_at_ks.uiuc.edu
> Betreff: Re: AW: namd-l: Question to NAMD source
>
>
> That's what TclForces and the rest of the GlobalMasterXXX hierarchy is
> for. Take a look at GlobalMasterEasy.C for a simple template.
>
> There is also extForces, which passes the entire structure to an
> external
> program at each step, that could be easily modified to do an internal
> calculation.
>
> Jim
>
>
> On Fri, 5 Sep 2014, Norman Geist wrote:
>
> > Well, couldn't I just send from each patch the particular atoms which
> I need
> > to be available global to patch0 and let patch0 redistribute the full
> list
> > to all other patches again? How would a simple example of such a
> message
> > passing look like?
> >
> > Norman Geist.
> >
> >
> >> -----Ursprüngliche Nachricht-----
> >> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> >> Auftrag von Norman Geist
> >> Gesendet: Freitag, 5. September 2014 08:32
> >> An: 'Jim Phillips'
> >> Cc: Namd Mailing List
> >> Betreff: AW: namd-l: Question to NAMD source
> >>
> >> Hi, thanks for answering.
> >>
> >> I want to implement some kind of special boundary condition. I've
> >> implemented all the stuff already like the SpericalBC. But now from
> >> within
> >> the doForce() I need to measure distances to atoms which are in
> another
> >> patch. Any idea?
> >>
> >> Norman Geist.
> >>
> >>> -----Ursprüngliche Nachricht-----
> >>> Von: Jim Phillips [mailto:jim_at_ks.uiuc.edu]
> >>> Gesendet: Donnerstag, 4. September 2014 18:26
> >>> An: Norman Geist
> >>> Cc: Namd Mailing List
> >>> Betreff: Re: namd-l: Question to NAMD source
> >>>
> >>>
> >>> You don't. The coordinates of all atoms are generally not
> available
> >> to
> >>> a
> >>> single node. What are you trying to do? There may be a better
> way.
> >>>
> >>> Jim
> >>>
> >>>
> >>> On Thu, 4 Sep 2014, Norman Geist wrote:
> >>>
> >>>> Hey experts,
> >>>>
> >>>>
> >>>>
> >>>> how would I access ALL atoms coordinates not only current patch
> >> from
> >>> within
> >>>> f.i. ComputeSphericalBC::do_force ??
> >>>>
> >>>>
> >>>>
> >>>> Thanks
> >>>>
> >>>>
> >>>>
> >>>> ---
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> >>>>
> >>
> >>
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