Molecular dynamic simulations of gases using a split-Hamiltonian method Original Research Article

In this paper we present a review of the mathematical formulation of the split-Hamiltonian method and of the mechanics of rigid-body motion. We present the split-Hamiltonian scheme for rigid rotor motion. In addition we present a comparison of the split-Hamiltonian method with DASSL. Finally, we show the results of molecular dynamics simulations of COView the MathML source and HView the MathML sourceO.