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Versatile rigid-body and group refinement in real space

โœ Scribed by Yeates, T. O. ;Rees, D. C.

Book ID
114500157
Publisher
International Union of Crystallography
Year
1988
Tongue
English
Weight
425 KB
Volume
21
Category
Article
ISSN
0021-8898

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๐Ÿ“œ SIMILAR VOLUMES

On the Use of Constraints in Molecular M
On the Use of Constraints in Molecular Mechanics. Rigid Group Refinement
โœ Jan L. M. Dillen ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 489 KB ๐Ÿ‘ 1 views

It is shown how the refinement of groups of atoms as rigid entities can be implemented in a molecular mechanics program. The method is worked out for the Newton-Raphson scheme and eventually combined with other constraints, including the Eckart conditions. An example is also given.