Volume 52, Number 4, 2018
|Page(s)||1219 - 1238|
|Published online||28 September 2018|
Analysis and optimization of weighted ensemble sampling★
Colorado State University, Colorado 80523, USA
* Corresponding author: firstname.lastname@example.org
Accepted: 11 September 2017
We give a mathematical framework for weighted ensemble (WE) sampling, a binning and resampling technique for efficiently computing probabilities in molecular dynamics. We prove that WE sampling is unbiased in a very general setting that includes adaptive binning. We show that when WE is used for stationary calculations in tandem with a coarse model, the coarse model can be used to optimize the allocation of replicas in the bins.
Mathematics Subject Classification: 65C05 / 65C20 / 65C40 / 65Y05 / 82C80
Key words: Molecular dynamics / Markov chains / stationary distributions / long time dynamics / coarse graining / resampling / weighted ensemble
© EDP Sciences, SMAI 2018
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