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.
引用
收藏
页码:127 / 131
页数:5
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