@Article{karney07,
  author =       {Charles F. F. Karney},
  title =        {Quaternions in Molecular Modeling},
  journal =      {J. Mol. Graph. Mod.},
  year =         2007,
  volume =       25,
  number =       5,
  pages =        {595-604},
  month =        jan,
  reprint =      {jmgm07},
  doi =          {10.1016/j.jmgm.2006.04.002},
  eprint =       {physics/0506177},
  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.
                  <p>Note 1: A collection of orientation sets based on the
                  600-cell and 48-cell as described in section 8 of this
                  paper is available at
                  <a href="../orientation/">http://charles.karney.info/orientation/</a>.
                  <p>Note 2: a facsimile of <blockquote>
                  J. E. Keat, <br> <i>Analysis of least-squares attitude
                  determination routine DOAOP</i>, <br> Technical Report
                  <a href="../papers/keat77.pdf">CSC/TM-77/6034</a>,
                  Computer Sciences Corp. (Feb. 1977).  </blockquote> is
                  available at
                  <a href="../papers/keat77.pdf">keat77</a>.}
}