PMID: 15244974Jul 13, 2004Paper

Adaptive integration method for Monte Carlo simulations

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Marc FasnachtJohn M Rosenberg

Abstract

We present an adaptive sampling method for computing free energies, radial distribution functions, and potentials of mean force. The method is characterized by simplicity and accuracy, with the added advantage that the data are obtained in terms of quasicontinuous functions. The method is illustrated and tested with simulations on a high density fluid, including a stringent consistency test involving an unusual thermodynamic cycle that highlights its advantages.

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Citations

Dec 15, 2005·The Journal of Chemical Physics·Simon TrebstMatthias Troyer
Jan 21, 2006·The Journal of Chemical Physics·Christian J BurnhamGregory A Voth
Jul 2, 2010·The Journal of Chemical Physics·Cheng Zhang, Jianpeng Ma
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Nov 23, 2006·The Journal of Chemical Physics·F Marty YtrebergDaniel M Zuckerman
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Mar 5, 2011·Annual Review of Biophysics·Daniel M Zuckerman
Dec 17, 2016·Journal of Molecular Graphics & Modelling·Piero Procacci
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Feb 20, 2020·Physical Review. E·Jordan K PommerenckDavid Roundy
Jan 19, 2021·PeerJ. Computer Science·Christopher A Mirabzadeh, F Marty Ytreberg
Jun 29, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·P PoulainPh Dugourd
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Aug 10, 2010·Journal of Chemical Theory and Computation·Donghong MinWei Yang
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Oct 11, 2017·Journal of Chemical Theory and Computation·Edoardo GiovannelliRiccardo Chelli
Jul 21, 2006·The Journal of Physical Chemistry. B·David J Earl, Michael W Deem

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