Symplectic algorithms for simulations of rigid-body systems using the exact solution of free motion.
Elegant integration schemes of second and fourth order for simulations of rigid-body systems are presented which treat translational and rotational motion on the same footing. This is made possible by a recent implementation of the exact solution of free rigid-body motion. The two schemes are time reversible and symplectic, and exactly respect conservation principles for both the total linear and the angular momentum vectors. Simulations of simple test systems show that the second-order scheme is stable and conserves all constants of the motion to high precision. Furthermore, the schemes are demonstrated to be more accurate and efficient than existing methods, except for high densities, in which case the second-order scheme performs at least as well, showing their general applicability. Finally, it is demonstrated that the fourth-order scheme is more efficient than the second-order scheme provided the time step is smaller than a system-dependent threshold value.
van Zon
Ramses
R
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario, Canada M5S 3H6.
Schofield
Jeremy
J