Quaternions in molecular modeling

Details Quaternions in molecular modeling Quaternions in molecular modeling

2005-06-23

arxiv.org/abs/physics/0506177v3

J. Mol. Graph. Mod. 25(5), 595-604 (Jan. 2007)

Physics

Computational Physics

ReVTeX, 10 pages. Provides examples of grids with good covering of orientation space (see http://charles.karney.info/orientati

Scientific paper

10.1016/j.jmgm.2006.04.002

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.

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