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

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  • Author(s): Coutsias EA;Coutsias EA; Seok C; Dill KA
  • Source:
    Journal of computational chemistry [J Comput Chem] 2005 Nov 30; Vol. 26 (15), pp. 1663-5.
  • Publication Type:
    Comment; Journal Article
  • Language:
    English
  • Additional Information
    • Source:
      Publisher: Wiley Country of Publication: United States NLM ID: 9878362 Publication Model: Print Cited Medium: Print ISSN: 0192-8651 (Print) Linking ISSN: 01928651 NLM ISO Abbreviation: J Comput Chem Subsets: MEDLINE
    • Publication Information:
      Original Publication: New York : Wiley,
    • Subject Terms:
      Algorithms* ; Computer Simulation* ; Least-Squares Analysis* ; Models, Theoretical*; Rotation
    • Abstract:
      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.
      (Copyright 2005 Wiley Periodicals, Inc.)
    • Comments:
      Comment on: J Comput Chem. 2005 Nov 30;26(15):1660-2. doi: 10.1002/jcc.20296. (PMID: 16175580)
    • Publication Date:
      Date Created: 20050922 Date Completed: 20060201 Latest Revision: 20050926
    • Publication Date:
      20250114
    • Accession Number:
      10.1002/jcc.20316
    • Accession Number:
      16175579