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Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories
2014
Journal of Chemical Theory and Computation
Equilibrium formally can be represented as an ensemble of uncoupled systems undergoing unbiased dynamics in which detailed balance is maintained. Many nonequilibrium processes can be described by suitable subsets of the equilibrium ensemble. Here, we employ the "weighted ensemble" (WE) simulation protocol [Huber and Kim, Biophys. J. 1996, 70, 97−110] to generate equilibrium trajectory ensembles and extract nonequilibrium subsets for computing kinetic quantities. States do not need to be chosen
doi:10.1021/ct401065r
pmid:25246856
pmcid:PMC4168800
fatcat:bp7ygcwcxfbw3pt4h7k7cis4ge