Nonlinear instability in multiple time stepping molecular dynamics

Authors:
Qun Ma;Jesús A. Izaguirre;Robert D. Skeel
Affiliations:
University of Notre Dame, Notre Dame, IN;University of Notre Dame, Notre Dame, IN;University of Illinois, Urbana, IL
Venue:
Proceedings of the 2003 ACM symposium on Applied computing
Year:
2003

Citing 7
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Abstract

This paper discusses additional stability limitations of multiple time stepping (MTS) integrators for molecular dynamics (MD) that attempt to bridge time scales. In particular, it is shown that when constant-energy (NVE) simulations of Newton's equations of motion are attempted using the Verlet-I/r-RESPA/Impulse, there are nonlinear instabilities when the longest step size is one third and possibly one fourth of the period(s) of the fastest motion(s) in the system. This is demonstrated both thorough the analysis of a nonlinear model problem and through a through set of numerical simulations.