Iterative steady state restarting to accelerate weighted ensemble convergence

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Although the weighted ensemble (WE) algorithm provides an efficient, unbiased framework for rare-event sampling in molecular dynamics (MD) simulations, WE convergence timescales may still be limiting for complex systems. In particular, unbiased estimates of key observables require relaxation to steady state, which can be slow in standard WE simulations. Previously, history-augmented Markov state models (haMSMs) were demonstrated to provide estimates of steady state properties from transient, relaxation-phase WE data.