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Abstract: This paper shows that in molecular dynamics (MD) when constant-energy (NVE) simulations of Newton 's equations of motion are attempted using the multiple time stepping (MTS) integrator Verlet-I/r-RESPA/Impulse, there are nonlinear instabilities when the longest step size is a third or possibly a fourth of the period(s) of the fastest motion(s) in the system. This is demonstrated both through a thorough set of computer experiments and through the analysis of a nonlinear model problem. The... (Update)
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BibTeX entry: (Update)
@misc{ ma-verletirrespaimpulse,
author = "Qun Ma and Jesus A. Izaguirre and Robert D. Skeel",
title = "Verlet-I/r-RESPA/Impulse Is Limited by Nonlinear Instability",
url = "citeseer.ist.psu.edu/715383.html" }
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