On the handling of atomic anisotropic displacement parameters
- 18 July 2002
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 35 (4) , 477-480
- https://doi.org/10.1107/s0021889802008580
Abstract
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 availableComputational Crystallography Toolbox.Keywords
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