Combining multiple interface set path ensembles with MBAR reweighting

TL;DR

This paper presents a novel method that combines multiple interface set path ensembles using MBAR reweighting, enhancing statistical efficiency in trajectory-based simulations.

Contribution

The method extends MBAR to reweight entire trajectories from different interface sampling simulations, improving accuracy over simple combination approaches.

Findings

Significant statistical improvement over straightforward ensemble combination.

Effective application demonstrated on 2D potential models and a host-guest system.

MBAR-based reweighting enhances trajectory ensemble analysis.

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.