Langevin dynamics with constraints and computation of free energy differences

Abstract

In this paper, we consider Langevin processes with mechanical constraints. The latter are a fundamental tool in molecular dynamics simulation for sampling purposes and for the computation of free energy differences. The results of this paper can be divided into three parts. (i) We propose a simple discretization of the constrained Langevin process based on… (More)
DOI: 10.1090/S0025-5718-2012-02594-4

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