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ABSTRACT:
SUBMITTER: Adelman JL
PROVIDER: S-EPMC3568092 | biostudies-literature | 2013 Jan
REPOSITORIES: biostudies-literature
Adelman Joshua L JL Grabe Michael M
The Journal of chemical physics 20130101 4
We introduce an extension to the weighted ensemble (WE) path sampling method to restrict sampling to a one-dimensional path through a high dimensional phase space. Our method, which is based on the finite-temperature string method, permits efficient sampling of both equilibrium and non-equilibrium systems. Sampling obtained from the WE method guides the adaptive refinement of a Voronoi tessellation of order parameter space, whose generating points, upon convergence, coincide with the principle r ...[more]