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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 .