Henri Ervasti wrote:
Dear all,
Thank you for your help and comments on abovementioned problem. In the
end though it turned out that the large potentials were caused by
overlapping rings (two rings were going through inside each other) which
genbox unfortunately somehow had generated. I hadn't though of that
myself until a colleague made a remark that this might be the case. I
used genconf to do another simulation box, where there is no chance of
this happening, and my results turned out rather good.
Unlucky! Still, it underscores the old story that one needs to visualize
results to check they follow one's preconceptions. In extremis, with
ring structures, use genconf with a dummy space-filling atom that you
edit out later.
Mark
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