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Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

2011; American Institute of Physics; Volume: 134; Issue: 1 Linguagem: Inglês

10.1063/1.3518369

1520-9032

Joseph A. Morrone, Thomas E. Markland, Michele Ceriotti, B. J. Berne,

Protein Structure and Dynamics

Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by resonances between the fast and slow modes. In this paper we show that this problem can be alleviated by using a simple colored noise thermostatting scheme which selectively targets the high frequency modes in the system. For two sample problems, flexible water and solvated alanine dipeptide, we demonstrate that this allows the use of large outer time steps while still obtaining accurate sampling and minimizing the perturbation of the dynamics. Furthermore, this approach is shown to be comparable to constraining fast motions, thus providing an alternative to molecular dynamics with constraints.