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Global minima diffusion methods

The conformational spaces of clusters of Lennard-Jones atoms were searched by application of the diffusion equation method for clusters of various sizes m from m = 5 to 55. For example, for m = 55, with 3m - 6 = 159 degrees of freedom, there are about 1045 local minima, and the global minimum (a MacKay icosahedron) was found in about 400 s on an IBM 3090 computer.205... [Pg.118]

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See also in sourсe #XX -- [ Pg.414 ]



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