From: Arturas (in_ubique_at_yahoo.com)
Date: Thu Apr 11 2013 - 08:54:34 CDT
Thanks Jerome and Alex,
I posted a message few days ago with very specific questions regarding TclForces and TclBC ('tcf forces and ccordinate wrapping'), but no response. I have tried both and stuck with issues:
#1) TclForce: using TclForce I'm getting not wrapped coordinates; looks like coordinate just propagate from initial positions
#2) TclBC: wrapping gives me absolutely different coordinates from the input - so I can not control the location of "pump". I tried all 4 'wrapmode <>' types under tclBC and coordinates were the same.
Any hints ?
Thanks
Art
________________________________
From: Jérôme Hénin <jerome.henin_at_ibpc.fr>
To: Axel Kohlmeyer <akohlmey_at_gmail.com>
Cc: Namd List <namd-l_at_ks.uiuc.edu>; Arturas <in_ubique_at_yahoo.com>
Sent: Thursday, April 11, 2013 8:15 AM
Subject: Re: namd-l: pump / force application
And more specifically, this sounds like a job for either Tcl boundary forces or for grid forces, although I am not very familiar with the latter.
Best,
Jerome
----- Original Message -----
> On Thu, Apr 11, 2013 at 3:19 PM, Arturas <in_ubique_at_yahoo.com> wrote:
> >
> > Hi everyone,
> >
> > Any ideas or suggestions how to construct a pump in NAMD to apply
> > force for
> > specific atoms and within a range of specific coordinates (e.g. Z)
> > ?
>
>
> http://www.ks.uiuc.edu/Research/namd/2.9/ug/node40.html
>
> >
> > Best
> > Art
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
>
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:08 CST