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

[<ih...@nm...>]

Thanks Marcus,

I had god result for clusters with small number of atoms N < 20 starting
from a random configuration and using a combination of pm1boxcbswap and
pmtracm moves. I am not certain about the larger ones. Can you give your
feed back on that?


By the way I still believe it would be a nice addition to towhee if we
complete the identity swap move. I have it working for single atom
molecules. Can you help me to generalize it for multi atom molecules?


Best Regards,



> 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
>
> --
> Marcus G. Martin
> Director, Useful Bias Incorporated
> 88 Martinez Road
> Edgewood NM 87015-8222
> ph. (505) 286-4457
> www.usefulbias.com
>