AW: Re: tclBC relective boundaries

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Feb 01 2016 - 00:10:45 CST

I'm afraid you'd need to write a TclBC script that does what you want. It should be rather easy to adapt the script for the spherical BC. Were the spherical BC applies counter forces as atoms get a special distance away from the center, you'd need to apply a counter force when an atom gets near a boundary. This needs to be done for each dimension individually.

Norman Geist

> -----Urspr√ľngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von Art
> Gesendet: Samstag, 30. Januar 2016 00:27
> An: namd-l_at_ks.uiuc.edu
> Betreff: namd-l: Re: tclBC relective boundaries
>
>
> Clarification: I want to achieve same boundary properties as in case of
> "cylindricalBC", which provides a reflective wall.
>
>
> --------------------------------------------
> On Fri, 1/29/16, Art <in_ubique_at_yahoo.com> wrote:
>
> Subject: tclBC relective boundaries
> To: namd-l_at_ks.uiuc.edu
> Date: Friday, January 29, 2016, 1:51 PM
>
> Hello,
>
> I'm looking to simulate gas in a reflective box with
> boundary condition identical to 'sphericalBC'. Can anybody
> share insights, suggestions, or example of tclBC
> implementation for the rectangular with different side
> lengths?
>
> Thank you,
> Art
>

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