title: Robust rotational-velocity-Verlet integration methods.
abstract: Two rotational integration algorithms for rigid-body dynamics are proposed in velocity-Verlet formulation. The first method uses quaternion dynamics and was derived from the original rotational leap-frog method by Svanberg [Mol. Phys. 92, 1085 (1997)]; it produces time consistent positions and momenta. The second method is also formulated in terms of quaternions but it is not quaternion specific and can be easily adapted for any other orientational representation. Both the methods are tested extensively and compared to existing rotational integrators. The proposed integrators demonstrated performance at least at the level of previously reported rotational algorithms. The choice of simulation parameters is also discussed.
authors.affiliation: Department of Chemistry, University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4.
authors.forename: Dmitri
authors.initials: D
authors.lastname: Rozmanov
authors.forename: Peter G
authors.initials: PG
authors.lastname: Kusalik