Theoretical and numerical comparison of some sampling methods for molecular dynamics - Archive ouverte HAL
Article Dans Une Revue ESAIM: Mathematical Modelling and Numerical Analysis Année : 2007

Theoretical and numerical comparison of some sampling methods for molecular dynamics

Résumé

The purpose of the present article is to compare different phase-space sampling methods, such as purely stochastic methods (Rejection method, Metropolized independence sampler, Importance Sampling), stochastically perturbed Molecular Dynamics methods (Hybrid Monte Carlo, Langevin Dynamics, Biased Random Walk), and purely deterministic methods (Nosé-Hoover chains, Nosé-Poincaré and Recursive Multiple Thermostats (RMT) methods). After recalling some theoretical convergence properties for the various methods, we provide some new convergence results for the Hybrid Monte Carlo scheme, requiring weaker (and easier to check) conditions than previously known conditions. We then turn to the numerical efficiency of the sampling schemes for a benchmark model of linear alkane molecules. In particular, the numerical distributions that are generated are compared in a systematic way, on the basis of some quantitative convergence indicators.

Dates et versions

hal-01986853 , version 1 (19-01-2019)

Identifiants

Citer

Eric Cancès, Frédéric Legoll, Gabriel Stoltz. Theoretical and numerical comparison of some sampling methods for molecular dynamics. ESAIM: Mathematical Modelling and Numerical Analysis, 2007, 41 (2), pp.351-389. ⟨10.1051/m2an:2007014⟩. ⟨hal-01986853⟩
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