From: Axel Kohlmeyer (
Date: Mon Jul 30 2007 - 08:57:10 CDT

On Mon, 30 Jul 2007, sfrickenhaus wrote:

SF> Hello,


SF> I find problems with the PBC in the gofr-gui analysis. It simply does
SF> something wrong in the vicinity of 0.75 A;

0.75A of what? please be more specific and explain (again, we all
have a short memory) how to reproduce the behavior.

SF> I set {a b c} for my mol by hand to the box dioemsnsions before.{gamma
SF> beta delta} are {90 90 90}.
SF> When I set "Update Selections" it seems OK.
SF> Any idea why this is so?

well, if you do _not_ activate 'update selections' the atom selections
are done at the very first step and then never evaluated again.
if you activate 'update selections' they are re-evaluated in every
step. this is the same behaviour as for the selection of
representations for visualization.

hope that explains it.


SF> Stephan

Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.