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

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

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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1663–1665, 2005

Chaok Seok | Evangelos A. Coutsias | Ken A. Dill

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