Comparing Markov Chain Samplers for Molecular Simulation

Markov chain Monte Carlo sampling propagators, including numerical integrators for stochastic dynamics, are central to the calculation of thermodynamic quantities and determination of structure for molecular systems. Efficiency is paramount, and to a great extent, this is determined by the integrate...

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Bibliographic Details

Published in:	Entropy
Main Authors:	Robert D. Skeel, Youhan Fang
Format:	Article
Language:	English
Published:	MDPI AG 2017-10-01
Subjects:	Markov chain Monte Carlo stochastic dynamics integrators decorrelation time integrated autocorrelation time
Online Access:	https://www.mdpi.com/1099-4300/19/10/561