Name: Quaternions in molecular modeling
Creator: Karney, Charles F. F.
Keywords: Models, Molecular, Chemical Physics (physics.chem-ph), Models, Statistical, Physics - Chemical Physics, 0103 physical sciences, Molecular Conformation, FOS: Physical sciences, Computer Simulation, Computational Physics (physics.comp-ph), Physics - Computational Physics

descriptionPublicationkeyboard_double_arrow_right Article , Preprint 01 Jan 2007Embargo end date: 01 Jan 2005 English Publisher:Elsevier BVJournal:Journal of Molecular Graphics and Modelling, volume 25, pages 595-604 (issn: 1093-3263,

Authors: Karney, Charles F. F.;

doi: 10.1016/j.jmgm.2006.04.002 , 10.48550/arxiv.physics/0506177

pmid: 16777449

arXiv: physics/0506177

Quaternions in molecular modeling

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Abstract

Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space. These examples show that many of the rotational problems that arise in molecular modeling may be handled simply and efficiently using quaternions.

ReVTeX, 10 pages. Provides examples of grids with good covering of orientation space (see http://charles.karney.info/orientation/). If necessary, additional information will be provided at http://charles.karney.info/biblio/quat.html

Related Organizations

Sarnoff Corporation
United States

Keywords

Models, Molecular, Chemical Physics (physics.chem-ph), Models, Statistical, Physics - Chemical Physics, Molecular Conformation, FOS: Physical sciences, Computer Simulation, Computational Physics (physics.comp-ph), Physics - Computational Physics, Mathematics

1 Research products, page 1 of 1

Nearly optimal coverings of orientation space
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