The efficient calculation of the normal matrix in least-squares refinement of macromolecular structures
1999 ◽
Vol 55
(4)
◽
pp. 700-703
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Keyword(s):
The optimization procedure with the greatest power of convergence is the full-matrix method. This method has not been utilized to a great extent in macromolecular refinement because of the great cost of both calculating and inverting the `normal' matrix. This paper describes an algorithm that can calculate this matrix in a relatively short amount of computer time. The procedure requires two Fourier transforms, which can be performed with the fast-Fourier transformation (FFT) algorithm, as well as a large number of simple function products.
2013 ◽
Vol 46
(3)
◽
pp. 594-600
◽
2018 ◽
Vol 16
(3)
◽
pp. 405
◽
2013 ◽
Vol 185
(S 01)
◽
Keyword(s):
2021 ◽