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