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A wide family of methods is described for sampling in the canonical ensemble. The Bulgac-Kusnezov method is generalized to include a more complicated coupling structure and stochastic perturbations. It is shown that a controlled fluctuation of the potential surface or force field in a molecular model may be used as part of a sampling method (instead of the more standard friction or driving term). Numerical experiments demonstrate that the family includes methods that are effective for recovering canonical averages.
|Number of pages||7|
|Journal||Physical Review E - Statistical, Nonlinear and Soft Matter Physics|
|Publication status||Published - 2010|
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