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.
Authors
- Peter G. Bolhuis (ORCID: https://orcid.org/0000-0002-3698-9258)
- Rik S. Breebaart
Institutions
- Vrije Universiteit Amsterdam (NL)
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