3 papers
cond-mat.stat-mech2026
Markov state models revisited: Principles and algorithms for unbiased observables
David Aristoff, David Aristof, Robert J. Webber +1
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.comp-ph2026
RiteWeight: Randomized Iterative Trajectory Reweighting for Steady-State Distributions Without Discretization Error
Sagar Kania, Robert J. Webber, Gideon Simpson +2
A significant challenge in molecular dynamics (MD) simulations is ensuring that sampled configurations converge to the equilibrium or nonequilibrium stationary distribution of inte…
physics.chem-ph2026
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…