Literature DB >> 21842919

Communication: Iteration-free, weighted histogram analysis method in terms of intensive variables.

Jaegil Kim1, Thomas Keyes, John E Straub.   

Abstract

We present an iteration-free weighted histogram method in terms of intensive variables that directly determines the inverse statistical temperature, β(S) = ∂S/∂E, with S the microcanonical entropy. The method eliminates iterative evaluations of the partition functions intrinsic to the conventional approach and leads to a dramatic acceleration of the posterior analysis of combining statistically independent simulations with no loss in accuracy. The synergistic combination of the method with generalized ensemble weights provides insights into the nature of the underlying phase transitions via signatures in β(S) characteristic of finite size systems. The versatility and accuracy of the method is illustrated for the Ising and Potts models.

Mesh:

Year:  2011        PMID: 21842919      PMCID: PMC3166335          DOI: 10.1063/1.3626150

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  13 in total

1.  Exact distribution of energies in the two-dimensional ising model.

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Journal:  Phys Rev Lett       Date:  1996-01-01       Impact factor: 9.161

2.  Dynamical origin of enhanced conformational searches of Tsallis statistics sampling.

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Journal:  J Chem Phys       Date:  2004-07-15       Impact factor: 3.488

3.  The evaporation/condensation transition of liquid droplets.

Authors:  Luis G MacDowell; Peter Virnau; Marcus Müller; Kurt Binder
Journal:  J Chem Phys       Date:  2004-03-15       Impact factor: 3.488

4.  Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights.

Authors:  Jae Gil Kim; Yoshifumi Fukunishi; Akinori Kidera; Haruki Nakamura
Journal:  J Chem Phys       Date:  2004-09-22       Impact factor: 3.488

5.  Coexistence in finite systems.

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Journal:  Phys Rev Lett       Date:  1994-11-21       Impact factor: 9.161

6.  Optimized Monte Carlo data analysis.

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Journal:  Phys Rev Lett       Date:  1989-09-18       Impact factor: 9.161

7.  New approach to spin-glass simulations.

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Journal:  Phys Rev Lett       Date:  1992-10-12       Impact factor: 9.161

8.  Use of the Weighted Histogram Analysis Method for the Analysis of Simulated and Parallel Tempering Simulations.

Authors:  John D Chodera; William C Swope; Jed W Pitera; Chaok Seok; Ken A Dill
Journal:  J Chem Theory Comput       Date:  2007-01       Impact factor: 6.006

9.  Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

Authors:  Johannes Kästner; Walter Thiel
Journal:  J Chem Phys       Date:  2005-10-08       Impact factor: 3.488

10.  Relationship between protein folding thermodynamics and the energy landscape.

Authors:  Jaegil Kim; Thomas Keyes; John E Straub
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2009-03-04
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  5 in total

1.  Estimating statistical distributions using an integral identity.

Authors:  Cheng Zhang; Jianpeng Ma
Journal:  J Chem Phys       Date:  2012-05-28       Impact factor: 3.488

2.  Optimal updating magnitude in adaptive flat-distribution sampling.

Authors:  Cheng Zhang; Justin A Drake; Jianpeng Ma; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2017-11-07       Impact factor: 3.488

3.  Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from Equilibrium.

Authors:  Bin W Zhang; Nanjie Deng; Zhiqiang Tan; Ronald M Levy
Journal:  J Chem Theory Comput       Date:  2017-09-28       Impact factor: 6.006

4.  Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace.

Authors:  Cheng Zhang; Chun-Liang Lai; B Montgomery Pettitt
Journal:  Mol Simul       Date:  2016-07-05       Impact factor: 2.178

5.  The UWHAM and SWHAM Software Package.

Authors:  Bin W Zhang; Shima Arasteh; Ronald M Levy
Journal:  Sci Rep       Date:  2019-02-26       Impact factor: 4.379

  5 in total

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