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Eckart axis conditions and the minimization of the root-mean-square deviation: two closely related problems
Konstantin N Kudin1, Anatoly Y Dymarsky
1Department of Chemistry and Princeton Institute for Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, USA. kkudin@princeton.edu
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)].
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