[MMTK] Lennard Jones and Ewald Summation

Konrad Hinsen hinsen@cnrs-orleans.fr
03 Sep 2002 16:38:49 +0200


Konrad Hinsen <hinsen@cnrs-orleans.fr> writes:

> > taken into account, there should be no changes in energy, when I set the
> > cutoff larger than half the unitcell length. However, there were changes
> 
> There are changes up to a cutoff equal to the cell length. However, once

Correction: up to half the diagonal of the box. That is the largest
possible minimum-image distance. For a square box, that's about 0.8
times the edge length.

Konrad.
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