Rotational superposition and least squares: The SVD and quaternions approaches yield identical results. Reply to the preceding comment by G. Kneller

被引:12
作者
Coutsias, EA [1 ]
Seok, C
Dill, KA
机构
[1] Seoul Natl Univ, Dept Chem, Seoul 151747, South Korea
[2] Univ New Mexico, Dept Math & Stat, Albuquerque, NM 87131 USA
[3] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94107 USA
关键词
rotational superposition; least squares;
D O I
10.1002/jcc.20316
中图分类号
O6 [化学];
学科分类号
0703 [化学];
摘要
We clarify once again that Kabsch's method and the Quaternion method are mathematically equivalent methods, that is, that they contain identical information and, when properly understood and applied, lead to identical answers to any questions regarding least-squares rotational superposition, either by proper rotations or by rotation-reflections. We also provide the correct bounds for the eigenvalue spectrum. (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码:1663 / 1665
页数:3
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