From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Sep 08 2014 - 04:40:10 CDT
Am I right in assuming that I will have to do it in serial than?
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: Montag, 8. September 2014 08:20
> An: 'Jim Phillips'
> Cc: Namd Mailing List
> Betreff: AW: AW: namd-l: Question to NAMD source
>
> 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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