Equilibrium sampling from nonequilibrium dynamics

Mathias Rousset; Gabriel Stoltz

doi:10.1007/s10955-006-9090-2

Equilibrium sampling from nonequilibrium dynamics

Mathias Rousset
, Gabriel Stoltz

Research output: Contribution to journal › Article › peer-review

Abstract

We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a nonequilibrium random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual nonequilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths.

Original language	English
Pages (from-to)	1251-1272
Number of pages	22
Journal	Journal of Statistical Physics
Volume	123
Issue number	6
DOIs	https://doi.org/10.1007/s10955-006-9090-2
Publication status	Published - 1 Jan 2006

Keywords

Free energy estimation
Genetic algorithms
Interacting particle system
Non-equilibrium molecular dynamics

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10.1007/s10955-006-9090-2

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abstract = "We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a nonequilibrium random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual nonequilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths.",

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AB - We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a nonequilibrium random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual nonequilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths.

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KW - Genetic algorithms

KW - Interacting particle system

KW - Non-equilibrium molecular dynamics

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Equilibrium sampling from nonequilibrium dynamics

Abstract

Keywords

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