On the handling of atomic anisotropic displacement parameters | Zendy

GrosseKunstleve R. W. | Zendy; Adams P. D. | Zendy

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On the handling of atomic anisotropic displacement parameters

Author(s) -

GrosseKunstleve R. W.,

Adams P. D.

Publication year - 2002

Publication title -

journal of applied crystallography

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.429

H-Index - 162

ISSN - 1600-5767

DOI - 10.1107/s0021889802008580

Subject(s) - toolbox , anisotropy , displacement (psychology) , computer science , software , computational science , algorithm , crystallography , physics , chemistry , programming language , optics , psychology , psychotherapist

A number of conventions for the parameterization of atomic anisotropic displacements are used in the literature and in crystallographic programs. Here we summarize the commonly used conventions, with a special emphasis on their application in macromolecular crystallography. We then describe a new software toolbox for the handling of the various parameterizations of atomic anisotropic displacements and their interconversion. All algorithms are integrated into the freely available Computational Crystallography Toolbox .

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