2 papers
cond-mat.stat-mech2026
Markov state models revisited: Principles and algorithms for unbiased observables
David Aristoff, Robert J. Webber, Daniel M. Zuckerman
Markov state models (MSMs) have become ubiquitous tools for analyzing molecular dynamics (MD) simulations because of their simple, powerful premise: although complete MD sampling m…
physics.chem-ph2025
Reducing Weighted Ensemble Variance With Optimal Trajectory Management
Won Hee Ryu, John D. Russo, Mats S. Johnson +7
Weighted ensemble (WE) is an enhanced path-sampling method that is conceptually simple, widely applicable, and statistically exact. In a WE simulation, an ensemble of trajectories…