Restrained anisotropic refinement withSHELXL
نویسندگان
چکیده
منابع مشابه
A Restrained - Parameter Thermal - Factor Refinement Procedure
Retention of known geometry, with regard to mean atomic positions, has proved useful in the refinement of macromolecules. In structures with a paucity of diffraction data and large displacements of the atoms from their mean positions, it is also of value to restrain the thermal factors to be consistent with known stereochemistry. This paper presents a technique for accomplishing this by restrai...
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A nite element method with optimal convergence on non-smooth three dimensional domains requires anisotropic mesh reenement towards the edges. Multigrid methods for anisotropic tensor product meshes are available and are based either on line (or plane) smoothers or on semi-coarsening strategies. In this paper we suggest and analyze a new multigrid scheme combining semi-coarsening and line smooth...
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All Rights Reserved 2000 ii For my parents iv Acknowledgements I am very grateful to my advisor, Professor Jonathan Goodman, who did a great job in helping me to find a lot of directions (including directions for mesh refinement, financial help, job). It has been a very enjoyable experience to work and learn from Jonathan. Thanks to Professor Olof Widlund for his useful suggestions on this work...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2008
ISSN: 0108-7673
DOI: 10.1107/s0108767308092891