Combining multiple interface set path ensembles with MBAR reweighting

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Authors: Rik S. Breebaart, Peter G. Bolhuis
Cited by: 0

Abstract

We introduce a method to compute the reweighted path ensemble by combining transition interface sampling simulations conditioned on different collective variables. The approach is based on the Multistate Bennett Acceptance Ratio (MBAR) methodology applied to entire trajectories. Illustrating the technique with simple 2D potential models and a more complex host-guest system, we show that the statistics can significantly improve compared to a straightforward combination.

Fields of Study & Subjects

Block Copolymer Self-Assembly Complex Network Analysis Techniques Protein Structure and Dynamics

Publication details

Journal / source
arXiv (Cornell University)
Publication date
1 January 2026
Document type
Preprint