ArticleThe Journal of chemical physics2009
Optimal estimators and asymptotic variances for nonequilibrium path-ensemble averages.
Article in The Journal of chemical physics, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- OpenPathSampling: A Python Framework for Path Sampling Simulations. 1. Basics.Journal of chemical theory and computation · 2019Article
- Structural-dynamical transition in the Wahnström mixture.The European physical journal. E, Soft matter · 2018Article
- Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from Equilibrium.Journal of chemical theory and computation · 2017Article
- Eigenvector method for umbrella sampling enables error analysis.The Journal of chemical physics · 2016Article
- Multiensemble Markov models of molecular thermodynamics and kinetics.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- The adaptive biasing force method: everything you always wanted to know but were afraid to ask.The journal of physical chemistry. B · 2015Article
- Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems.The journal of physical chemistry. B · 2014Article
- Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach.Journal of chemical theory and computation · 2014Article
- A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations.Journal of chemical theory and computation · 2013Article
- Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation.Proceedings of the National Academy of Sciences of the United States of America · 2011Article
- An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics.Journal of statistical physics · 2011Article
- Splitting probabilities as a test of reaction coordinate choice in single-molecule experiments.Physical review letters · 2011Article
- Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures.The Journal of chemical physics · 2011Article
- Current status of the AMOEBA polarizable force field.The journal of physical chemistry. B · 2010Article
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2 authors.
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Abstract
Existing optimal estimators of nonequilibrium path-ensemble averages are shown to fall within the framework of extended bridge sampling. Using this framework, we derive a general minimal-variance estimator that can combine nonequilibrium trajectory data sampled from multiple path-ensembles to estimate arbitrary functions of nonequilibrium expectations. The framework is also applied to obtain asymptotic variance estimates, which are a useful measure of statistical uncertainty. In particular, we develop asymptotic variance estimates pertaining to Jarzynski's equality for free energies and the Hummer-Szabo expressions for the potential of mean force, calculated from uni- or bidirectional path samples. These estimators are demonstrated on a model single-molecule pulling experiment. In these simulations, the asymptotic variance expression is found to accurately characterize the confidence intervals around estimators when the bias is small. Hence, the confidence intervals are inaccurately described for unidirectional estimates with large bias, but for this model it largely reflects the true error in a bidirectional estimator derived by Minh and Adib.
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