Solving the Sayre equation by simulated annealing

被引：7

作者：

Chen, Y ^{[1
]}

Su, WP

机构：

[1] Univ Houston, Dept Phys, Houston, TX 77204 USA

[2] Univ Houston, Texas Ctr Superconduct, Houston, TX 77204 USA

来源：

ACTA CRYSTALLOGRAPHICA SECTION A | 2000年 / 56卷

关键词：

D O I：

10.1107/S0108767399014646

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Simulated annealing is used to solve the Sayre equation formulated as a minimization problem. Trial calculations for structures containing up to 126 non-H equal atoms have been carried out. The residual as a function of the fictitious temperature always exhibits a sudden drop before the emergence of the correct structure at low temperature. This behavior casts doubt on the suitability of solving the Sayre equation by steepest-descent methods.

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页码：127 / 131

页数：5

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