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A gentle stochastic thermostat for molecular dynamics
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Leimkuhler, Ben, Noorizadeh, Emad and Theil, Florian (2009) A gentle stochastic thermostat for molecular dynamics. Journal of Statistical Physics, Vol.135 (No.2). pp. 261-277. doi:10.1007/s10955-009-9734-0 ISSN 0022-4715.
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Official URL: http://dx.doi.org/10.1007/s10955-009-9734-0
Abstract
We discuss a dynamical technique for sampling the canonical measure in molecular dynamics. We present a method that generalizes a recently proposed scheme (Samoletov et al., J. Stat. Phys. 128:1321-1336, 2007), and which controls temperature by use of a device similar to that of Nos, dynamics, but adds random noise to improve ergodicity. In contrast to Langevin dynamics, where noise is added directly to each physical degree of freedom, the new scheme relies on an indirect coupling to a single Brownian particle. For a model with harmonic potentials, we show under a mild non-resonance assumption that we can recover the canonical distribution. In spite of its stochastic nature, experiments suggest that it introduces a relatively weak perturbative effect on the physical dynamics, as measured by perturbation of temporal autocorrelation functions. The kinetic energy is well controlled even in the early stages of a simulation.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||
Journal or Publication Title: | Journal of Statistical Physics | ||||
Publisher: | Springer New York LLC | ||||
ISSN: | 0022-4715 | ||||
Official Date: | April 2009 | ||||
Dates: |
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Volume: | Vol.135 | ||||
Number: | No.2 | ||||
Number of Pages: | 17 | ||||
Page Range: | pp. 261-277 | ||||
DOI: | 10.1007/s10955-009-9734-0 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Maxwell Institute | ||||
Grant number: | EP/F03685X/1 (EPSRC) |
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