# Theoretical and numerical comparison of some sampling methods for molecular dynamics

Eric Cancès; Frédéric Legoll; Gabriel Stoltz

ESAIM: Mathematical Modelling and Numerical Analysis (2007)

- Volume: 41, Issue: 2, page 351-389
- ISSN: 0764-583X

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topCancès, Eric, Legoll, Frédéric, and Stoltz, Gabriel. "Theoretical and numerical comparison of some sampling methods for molecular dynamics." ESAIM: Mathematical Modelling and Numerical Analysis 41.2 (2007): 351-389. <http://eudml.org/doc/250084>.

@article{Cancès2007,

abstract = {
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.
},

author = {Cancès, Eric, Legoll, Frédéric, Stoltz, Gabriel},

journal = {ESAIM: Mathematical Modelling and Numerical Analysis},

keywords = {Sampling methods; canonical ensemble; Molecular Dynamics.},

language = {eng},

month = {6},

number = {2},

pages = {351-389},

publisher = {EDP Sciences},

title = {Theoretical and numerical comparison of some sampling methods for molecular dynamics},

url = {http://eudml.org/doc/250084},

volume = {41},

year = {2007},

}

TY - JOUR

AU - Cancès, Eric

AU - Legoll, Frédéric

AU - Stoltz, Gabriel

TI - Theoretical and numerical comparison of some sampling methods for molecular dynamics

JO - ESAIM: Mathematical Modelling and Numerical Analysis

DA - 2007/6//

PB - EDP Sciences

VL - 41

IS - 2

SP - 351

EP - 389

AB -
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.

LA - eng

KW - Sampling methods; canonical ensemble; Molecular Dynamics.

UR - http://eudml.org/doc/250084

ER -

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