Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems
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The non-equilibrium free energy theorems show how distributions of work along non-equilibrium paths are related to free energy differences between the equilibrium states at the end points of these paths. In this paper we develop a natural way of barostatting a system and give the first deterministic derivation of the Crooks and Jarzynski relations for these isothermal isobaric systems. We illustrate these relations by applying them to molecular dynamics simulations of a model polymer undergoing stretching.