Geodesic
Some remarks on sampling methods in Molecular Dynamics
Frédéric Legoll1, 2 ; Tony Lelièvre3, 2 ; Gabriel Stoltz3, 2
1 LAMI, Ecole Nationale des Ponts et Chaussées, 77455 Marne-la-Vallée, France. E-mail: legoll@lami.enpc.fr
2 MICMAC, INRIA, Domaine de Voluceau-Rocquencourt, B.P. 105, 78153 Le Chesnay Cedex, France.
3 CERMICS, Ecole Nationale des Ponts et Chaussées, 77455 Marne-la-Vallée, France. E-mails: lelievre@cermics.enpc.fr, stoltz@cermics.enpc.fr.
ESAIM. Proceedings, Tome 22 (2008), pp. 217-233 Cet article a éte moissonné depuis la source EDP Sciences

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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.
DOI : 10.1051/proc:072226

Frédéric Legoll 1, 2 ; Tony Lelièvre 3, 2 ; Gabriel Stoltz 3, 2

1 LAMI, Ecole Nationale des Ponts et Chaussées, 77455 Marne-la-Vallée, France. E-mail: legoll@lami.enpc.fr
2 MICMAC, INRIA, Domaine de Voluceau-Rocquencourt, B.P. 105, 78153 Le Chesnay Cedex, France.
3 CERMICS, Ecole Nationale des Ponts et Chaussées, 77455 Marne-la-Vallée, France. E-mails: lelievre@cermics.enpc.fr, stoltz@cermics.enpc.fr. 
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     author = {Fr\'ed\'eric Legoll and Tony Leli\`evre and Gabriel Stoltz},
     title = {Some remarks on sampling methods in {Molecular} {Dynamics}},
     journal = {ESAIM. Proceedings},
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Frédéric Legoll; Tony Lelièvre; Gabriel Stoltz. Some remarks on sampling methods in Molecular Dynamics. ESAIM. Proceedings, Tome 22 (2008), pp. 217-233. doi: 10.1051/proc:072226

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