Eckart axis conditions and the minimization of the root-mean-square deviation: Two closely related problems

Konstantin N. Kudin, Anatoly Y. Dymarsky

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)

Abstract

We highlight the fact that the rotation matrix minimizing the root-mean-square deviation between two molecular conformations [W. Kabsch, Acta Cryst. A32, 922 (1976)] also satisfies the Eckart axis conditions [C. Eckart, Phys. Rev. 47, 552 (1935)].

Original languageEnglish
Article number224105
JournalJournal of Chemical Physics
Volume122
Issue number22
DOIs
Publication statusPublished - 8 Jun 2005
Externally publishedYes

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