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.