Dangers of multiple time step methods (Q1323024)

This paper discusses two potential dangers of multiple stepsize techniques for different interactions in molecular dynamics. In the first case, such techniques may not preserve the symplectic nature of the flow, so that for non-symplectic multiple time stepping instability or dissipation can occur. Secondly, symplectic methods can introduce an artificial resonance, although this resonance has only been identified for simple problems in which the stepsize is fixed for each interaction.