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Journal of Chemical Physics / Volume 129 / Issue 3 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 129, 034103 (2008); http://dx.doi.org/10.1063/1.2944250 (9 pages)

A statistical analysis of the precision of reweighting-based simulations

Tongye Shen1 and Donald Hamelberg2

1Theoretical Biology & Biophysics Group, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA, and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
2Department of Chemistry, Georgia State University, Atlanta, Georgia 30302–4098, USA

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(Received 19 March 2008; accepted 21 May 2008; published online 17 July 2008)

Various advanced simulation techniques, which are used to sample the statistical ensemble of systems with complex Hamiltonians, such as those displayed in condensed matters and biomolecular systems, rely heavily on successfully reweighting the sampled configurations. The sampled points of a system from an elevated thermal environment or on a modified Hamiltonian are reused with different statistical weights to evaluate its properties at the initial desired temperature or of the original Hamiltonian. Often, the decrease of accuracy induced by this procedure is ignored and the final results can be far from what is expected. We have addressed the reasons behind such a phenomenon and have provided a quantitative method to estimate the number of sampled points required in the crucial step of reweighting of these advanced simulation methods. We also provided examples from temperature histogram reweighting and accelerated molecular dynamics reweighting to illustrate this idea, which can be generalized to the dynamic reweighting as well. The study shows that this analysis may provide a priori guidance for the strategy of setting up the parameters of advanced simulations before a lengthy one is carried out. The method can therefore provide insights for optimizing the parameters for high accuracy simulations with finite amount of computational resources.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THE ORIGIN OF ERROR AMPLIFICATION OF REWEIGHTING PROCESSES
  3. EXAMPLES AND DISCUSSIONS
    1. Altering energy landscape for equilibrium properties
    2. Altering temperature for equilibrium properties
    3. Alternating the setups for dynamic properties and cumulant expansion
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

molecular dynamics method, statistical analysis

PACS

  • 02.50.-r

    Probability theory, stochastic processes, and statistics

  • 02.70.Ns

    Molecular dynamics and particle methods

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2944250

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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