Journal of Applied Crystallography

Volume 35, Part 4 (August 2002)

research papers

J. Appl. Cryst. (2002). 35, 477-480 [ doi:10.1107/S0021889802008580 ]

On the handling of atomic anisotropic displacement parameters

R. W. Grosse-Kunstleve and P. D. Adams

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 available Computational Crystallography Toolbox.

Keywords: atomic anisotropic displacement parameters; macromolecular crystallography; computer programs; Computational Crystallography Toolbox.