Volume 52, Number 4, July-August 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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.