Processed Splitting Algorithms for Rigid-Body Molecular Dynamics   Simulations
  A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and orientational coordinates are decoded by processing transformations. This allows to overcome the barrier on the order of precision of the integration at a given number of force-torque evaluations per time step. Testing in dynamics of water versus previous methods shows that the obtained algorithms significantly improve the accuracy of the simulations without extra computational costs. 
Igor P. Omelyan