Publications›Physics›Physics
Research PaperResearchia:202601.011d7746

Combining multiple interface set path ensembles with MBAR reweighting

Rik S. Breebaart· Research institute: National University of Singapore (NUS)

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.

Submitted: January 1, 2026Subjects: Physics; Physics

Description / Details

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.

Please sign in to join the discussion.

No comments yet. Be the first to share your thoughts!

Access Paper
View Source PDF
Submission Info
Date:
Jan 1, 2026
Topic:
Physics
Area:
Physics
Comments:
0
Bookmark
Combining multiple interface set path ensembles with MBAR reweighting | Researchia | Researchia