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 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.