TCB Publications - Abstract

Thomas C. Bishop, Robert D. Skeel, and Klaus Schulten. Difficulties with multiple time stepping and the fast multipole algorithm in molecular dynamics. Journal of Computational Chemistry, 18:1785-1791, 1997.

BISH97A Numerical experiments are performed on a 36,000-atom protein-DNA-water simulation to ascertain the effectiveness of two devices for reducing the time spent computing long-range electrostatics interactions. It is shown for Verlet-I/r-RESPA multiple time stepping, which is based on approximating long-range forces as widely spearated impulses, that a long time step of 5 fs results in a dramatic energy drift and that this is reduced by using an even larger long time step. It is also shown that the use of as many as six terms in a fast multipole algorithm approximation to long-range electrostatics still fails to prevent significant energy drift even though four digits of accuracy is obtained.

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