Nested sampling in the canonical ensemble: direct calculation of the partition function from NVT trajectories.

Abstract

Nested sampling has emerged as a powerful sampling technique to directly compute the partition function of a realistic molecular system. However, it does so with a non-standard sampling of phase space, which excludes the use of molecular dynamics simulations. Here we show how to use the standard canonical (NVT) sampling of phase space to directly compute… (More)
DOI: 10.1063/1.4821761

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