Re: [Towhee-users] Cu-55 lowest energy structure

[Marcus M. <mar...@us...>]

On Tue, Apr 21, 2009 at 11:29 AM,  <ih...@nm...> wrote:

> I was able to get the two-shell centered icosahedral structure starting
> from Cu-55-FCC configuration. I would like to obtain the same results from
> a random configuration. Any Suggestions?

That is very unlikely to work with any of the moves currently
implemented into Towhee.

A general algorithm for spontaneous formation of crystal structures
from a random configuration is not yet a realizable goal for Monte
Carlo molecular simulation.

I continue to believe that the concepts from the latest CBMC
algorithms could be generalized for use in creating such an algorithm,
but I suspect it would require a few years of work to get it
functioning properly.

Marcus

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Marcus G. Martin
Director, Useful Bias Incorporated
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