A guided simulated annealing method for crystallography

被引：25

作者：

Chou, CI ^{[1
]}

Lee, TK

机构：

[1] Acad Sinica, Inst Phys, Taipei, Taiwan

[2] Natl Ctr Theoret Sci, Hsinchu, Taiwan

来源：

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2002年 / 58卷

关键词：

D O I：

10.1107/S0108767301015537

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new optimization algorithm, the guided simulated annealing method, for use in X-ray crystallographic studies is presented. In the traditional simulated annealing method, the search for the global minimum of a cost function is only determined by the ratio of energy change to the temperature. This method designs a new quality function to guide the search for a minimum. Using a multiresolution process, the method is much more efficient in finding the global minimum than the traditional method. Results for two large molecules, isoleucinomycin (C60H102N6O18) and an alkyl calix (C72H112O8 . 4C(2)H(6)O), with different space groups are reported.

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收藏

页码：42 / 46

页数：5

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