Structure determination of organic molecules from diffraction data by simulated annealing

被引：7

作者：

Hsu, H.-P. ^{[1
]}

Hansmann, U.H.E. ^{[1
]}

Lin, S.C. ^{[1
]}

机构：

[1] Computing Centre, Academia Sinica, Nankang, Taipei 11529, Taiwan

来源：

| 2001年 / American Institute of Physics Inc.卷 / 64期

关键词：

Crystal structure - Iterative methods - Molecular structure - Monte Carlo methods - Random processes - Simulated annealing - Traveling salesman problem;

D O I：

10.1103/PhysRevE.64.056707

中图分类号：

学科分类号：

摘要：

Simulated annealing techniques were applied to crystal structure determination of organic compounds from diffraction data. The results show the feasibility of such an approach. Using a simple iterative annealing protocol, the correct structure of the test molecule was found in all cases.

引用

页码：1 / 056707