75 citations · 128 across the 10 of their papers we have counts for
3 papers · 1 filter
Weighted ensemble: Recent mathematical developments
D. Aristoff, J. Copperman, G. Simpson +2
The weighted ensemble (WE) method, an enhanced sampling approach based on periodically replicating and pruning trajectories in a set of parallel simulations, has grown increasingly…
Unbiased estimation of equilibrium, rates, and committors from Markov state model analysis
John D. Russo, Jeremy Copperman, David Aristoff +2
Markov state models (MSMs) have been broadly adopted for analyzing molecular dynamics trajectories, but the approximate nature of the models that results from coarse-graining into…
Iterative trajectory reweighting for estimation of equilibrium and non-equilibrium observables
John D. Russo, Jeremy Copperman, Daniel M. Zuckerman
We present two algorithms by which a set of short, unbiased trajectories can be iteratively reweighted to obtain various observables. The first algorithm estimates the stationary (…