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Re: [ESPResSo-devel] Nsquare cellsystem and folded positions
From: |
Olaf Lenz |
Subject: |
Re: [ESPResSo-devel] Nsquare cellsystem and folded positions |
Date: |
Mon, 13 Aug 2007 16:07:50 +0200 |
User-agent: |
Mozilla/5.0 (X11; U; Linux i686 (x86_64); en-US; rv:1.8.1.6) Gecko/20070728 Thunderbird/2.0.0.6 Mnenhy/0.7.5.666 |
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Kai Grass wrote:
> And, I think, the answer is, it should print the correctly folded
> positions. A behaviour of a top-level command that is depending on which
> underlying cell system you are using is highly undesirable.
As long as it is documented, it is OK to have a way to get the internal
coordinates. However, I also think that it would be desirable to have a
command that returns the correctly folded coordinates, which would
probably be what one expects with "folded_pos"!
The main problem remains: Periodic boundary conditions simply do not
work in the nsquare cell system.
Olaf
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- [ESPResSo-devel] Nsquare cellsystem and folded positions, Olaf Lenz, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Axel Arnold, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Olaf Lenz, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Axel Arnold, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Kai Grass, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions,
Olaf Lenz <=
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Axel Arnold, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Olaf Lenz, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Axel Arnold, 2007/08/13
- [ESPResSo-devel] Cellsystem, folded position, constraints (was: Nsquare cellsystem and folded positions), Ulf Schiller, 2007/08/13
- Re: [ESPResSo-devel] Cellsystem, folded position, constraints, Olaf Lenz, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Olaf Lenz, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Kai Grass, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Axel Arnold, 2007/08/13
- Re: [ESPResSo-devel] Nsquare cellsystem and folded positions, Olaf Lenz, 2007/08/13
- RE: [ESPResSo-devel] Nsquare cellsystem and folded positions, Limbach, Hans Joerg, LAUSANNE, NRC-FS, 2007/08/14