| Issue |
ESAIM: M2AN
Volume 52, Number 4, July-August 2018
|
|
|---|---|---|
| Page(s) | 1219 - 1238 | |
| DOI | https://doi.org/10.1051/m2an/2017046 | |
| Published online | 28 September 2018 | |
Analysis and optimization of weighted ensemble sampling★
Colorado State University, Colorado 80523, USA
* Corresponding author: aristoff@math.colostate.edu
Received:
14
October
2016
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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