Combining multiple interface set path ensembles with MBAR reweighting

We introduce a method to compute the reweighted path ensemble by combining transition interface sampling simulations conditioned on different collective variables in a globally consistent reweighting framework. The approach is based on the multistate Bennett acceptance ratio methodology applied to entire trajectories. By 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 independently reweighted combinations.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-03-13
DOI
https://doi.org/10.1063/5.0318283
Primary Topic
Block Copolymer Self-Assembly
Type
article
Field-Weighted Citation Impact
0.00
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article

Combining multiple interface set path ensembles with MBAR reweighting

Peter G. Bolhuis, Rik S. Breebaart
The Journal of Chemical Physics
Block Copolymer Self-Assembly
article

Combining multiple interface set path ensembles with MBAR reweighting

Peter G. Bolhuis, Rik S. Breebaart
article en

Abstract

We introduce a method to compute the reweighted path ensemble by combining transition interface sampling simulations conditioned on different collective variables in a globally consistent reweighting framework. The approach is based on the multistate Bennett acceptance ratio methodology applied to entire trajectories. By 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 independently reweighted combinations.

The Journal of Chemical PhysicsVol. 164(10)
Vrije Universiteit Amsterdam (NL)
Openalex Percentile: Top 24%
Block Copolymer Self-Assembly
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