A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations

• DOI: 10.1021/acs.jpca.0c10724
• Publication Date: 2021-02-12T22:11:21Z
• Authors: Paul A. Torrillo; Anthony T. Bogetti; Lillian T. Chong
• Keywords: Adaptive sampling; Sampling scheme

A promising approach for simulating rare events with rigorous kinetics is the weighted ensemble path sampling strategy. One challenge of this strategy division configurational space into bins sampling. Here we present a minimal adaptive binning (MAB) scheme automated, placement along progress coordinate within framework Results reveal that MAB scheme, despite its simplicity, more efficient than manual, fixed in generating transitions over large free energy barriers, diversity pathways, estimating rate constants, and conformations. The general extensible to any rare-events employs coordinates.