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A fast, direct algorithm for the least‐squares fitting of two sets of atomic coordinates of macromolecular structures
Author(s) -
Liu Zong Jie,
Rapenbusch Roland Van
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090603
Subject(s) - superposition principle , algorithm , rotation (mathematics) , least squares function approximation , computer science , mathematics , geometry , mathematical analysis , statistics , estimator
By use of rotation angle method a direct algorithm is derived, which determines the least‐squares superposition that matches two sets of atomic coordinates. The program based on this algorithm runs fast. The solution obtained by this algorithm cannot be trapped by any local minimum. Testing examples are also presented.