Re: [ESPResSo-devel] Nsquare cellsystem and folded positions

[Olaf Lenz]

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Axel Arnold wrote:
> So, we have a bug treating constraints, but that actually applies to all 
> cellsystems.

So that is the origin of my problems. This bug is just most apparent in
the nsquare cellsystem, that's why it did not occur earlier.

The underlying problem here seems to be, that one actually has to fold
distances instead of coordinates. Even if you would fold the coordinates
correctly, you would still have to handle the case that one particles is
at the right boundary, while the other is at the left boundary.

So the solution is simply to compute the distances correctly, i.e.
folded, in the calculate_*_dist functions in contraint.c. I will do that
tomorrow.

Olaf

PS: Is there any deeper reason why the constraints only work with the LJ
ia, and not with other ias as well?
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