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Some remarks on sampling methods in molecular dynamics

We present an overview of sampling techniques in molecular dynamics. We start with phase-space sampling techniques, and recall that deterministic methods may suffer from non-ergodicity problems. Then, we focus on methods relying on stochastic perturbations of the usual Hamiltonian dynamics. We also consider the problem of free energy computations, where the measure to sample is supported by a submanifold which is a level set of a so-called reaction coordinate.