The Trotter factorization of the Liouville propagator is used to generate new reversible molecular dynamics integrators. This strategy is applied to derive reversible reference system propagator algorithms (RESPA) that greatly accelerate simulations of systems with a separation of time scales or with long range forces. The new algorithms have all of the advantages of previous RESPA integrators but are reversible, and more stable than those methods. These methods are applied to a set of paradigmatic systems and are shown to be superior to earlier methods. It is shown how the new RESPA methods are related to predictor–corrector integrators. Finally, we show how these methods can be used to accelerate the integration of the equations of motion of systems with Nosé thermostats.
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1 August 1992
Research Article|
August 01 1992
Reversible multiple time scale molecular dynamics
M. Tuckerman;
M. Tuckerman
Department of Chemistry, Columbia University, New York, New York 10027
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B. J. Berne;
B. J. Berne
Department of Chemistry, Columbia University, New York, New York 10027
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G. J. Martyna
G. J. Martyna
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104‐6323
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J. Chem. Phys. 97, 1990–2001 (1992)
Article history
Received:
January 13 1992
Accepted:
March 17 1992
Citation
M. Tuckerman, B. J. Berne, G. J. Martyna; Reversible multiple time scale molecular dynamics. J. Chem. Phys. 1 August 1992; 97 (3): 1990–2001. https://doi.org/10.1063/1.463137
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