Combining multiple interface set path ensembles with MBAR reweighting
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