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Fukuda I, Nakamura H. Molecular dynamics sampling scheme realizing multiple distributions. Phys Rev E Stat Nonlin Soft Matter Phys. 2005;71(4):046708doi: 10.1103/PhysRevE.71.046708.
Fukuda, I., & Nakamura, H. (2005). Molecular dynamics sampling scheme realizing multiple distributions. Physical review. E, Statistical, nonlinear, and soft matter physics, 71(4), 046708. https://doi.org/10.1103/PhysRevE.71.046708
Fukuda, Ikuo, and Nakamura, Haruki. "Molecular dynamics sampling scheme realizing multiple distributions." Physical review. E, Statistical, nonlinear, and soft matter physics vol. 71,4 (2005): 046708. doi: https://doi.org/10.1103/PhysRevE.71.046708
Fukuda I, Nakamura H. Molecular dynamics sampling scheme realizing multiple distributions. Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Apr;71(4):046708. doi: 10.1103/PhysRevE.71.046708. Epub 2005 Apr 25. PMID: 15903819.
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Phys Rev E Stat Nonlin Soft Matter Phys. 2005 Apr;71(4):046708. doi: 10.1103/PhysRevE.71.046708. Epub 2005 Apr 25.

Molecular dynamics sampling scheme realizing multiple distributions.

Physical review. E, Statistical, nonlinear, and soft matter physics

Ikuo Fukuda, Haruki Nakamura

Affiliations

  1. National Institute of Advanced Industrial Science and Technology, 2-41-6, Aomi, Koto-ku, Tokyo 135-0064, Japan.

PMID: 15903819 DOI: 10.1103/PhysRevE.71.046708

Abstract

We present a molecular-dynamics sampling scheme in which any summation of multiple arbitrarily given distributions can be realized deterministically by a certain theoretical guide. Our scheme thus provides a static view of the composition of the distributions, rather than a dynamic view in which some parameter is switched at a certain time in the simulation process. The proposed method induces the orbit to jump automatically among different phase space regions, without the use of any artificial timing parameter. In addition, the proposed method does not require an assumption that the density of states is smooth. We applied it to multiple Tsallis distributions and established a suitable series of parameter values for which the sum of the distributions allows broad sampling. Numerical simulations applied to fundamental models with multi-Tsallis distributions showed efficient sampling, characterized by an energy trajectory that was totally different from that associated with each single distribution.

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