Some remarks on sampling methods in Molecular Dynamics

Frédéric Legoll; Tony Lelièvre; Gabriel Stoltz

doi:10.1051/proc:072226

Geodesic

Parcourir par

Some remarks on sampling methods in Molecular Dynamics

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.

ESAIM. Proceedings, Tome 22 (2008), pp. 217-233.

Voir la notice de l'article provenant de la source EDP Sciences

Résumé

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

Affiliations des auteurs :

Frédéric Legoll ^{1, 2} ; Tony Lelièvre ^{3, 2} ; Gabriel Stoltz ^{3, 2}

@article{EP_2008_22_a26,
     author = {Fr\'ed\'eric Legoll and Tony Leli\`evre and Gabriel Stoltz},
     title = {Some remarks on sampling methods in {Molecular} {Dynamics}},
     journal = {ESAIM. Proceedings},
     pages = {217--233},
     publisher = {mathdoc},
     volume = {22},
     year = {2008},
     doi = {10.1051/proc:072226},
     language = {en},
     url = {http://geodesic.mathdoc.fr/articles/10.1051/proc:072226/}
}

TY  - JOUR
AU  - Frédéric Legoll
AU  - Tony Lelièvre
AU  - Gabriel Stoltz
TI  - Some remarks on sampling methods in Molecular Dynamics
JO  - ESAIM. Proceedings
PY  - 2008
SP  - 217
EP  - 233
VL  - 22
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/articles/10.1051/proc:072226/
DO  - 10.1051/proc:072226
LA  - en
ID  - EP_2008_22_a26
ER  -

%0 Journal Article
%A Frédéric Legoll
%A Tony Lelièvre
%A Gabriel Stoltz
%T Some remarks on sampling methods in Molecular Dynamics
%J ESAIM. Proceedings
%D 2008
%P 217-233
%V 22
%I mathdoc
%U http://geodesic.mathdoc.fr/articles/10.1051/proc:072226/
%R 10.1051/proc:072226
%G en
%F EP_2008_22_a26

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. http://geodesic.mathdoc.fr/articles/10.1051/proc:072226/

Cité par Sources :