Abstract
The process of refinement is such a large problem in function minimization that even the computers of today cannot perform the calculations to properly fi X-ray diffraction data. Each of the refinement packages currently under development reduces the difficulty of this problem by utilizing a unique combination of targets, assumptions, and optimization methods. This chapter summarizes the basic methods and underlying assumptions in the commonly used refinement packages. This information can guide the selection of a refinement package that is best suited for a particular refinement project.
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Tronrud, D.E. (2007). Introduction to Macromolecular Refinement. In: Doublié, S. (eds) Macromolecular Crystallography Protocols. Methods in Molecular Biology™, vol 364. Humana Press. https://doi.org/10.1385/1-59745-266-1:231
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DOI: https://doi.org/10.1385/1-59745-266-1:231
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