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Equilibrium sampling from nonequilibrium dynamics

Mathias Rousset, Gabriel Stoltz

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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 switched 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 non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths. Keywords: Non-equilibrium molecular dynamics, Interacting Particle System, Genetic Algorithms, Free energy Estimation. AMS: 65C05, 65C35, 80A10. Phase-space integrals are widely used in Statistical Physics to relate the macroscopic properties of a system to the elementary phenomenon at the microscopic scale [14]. In constant temperature (NVT) molecular simulations, 1 these integrals often take the form µ(A) = 〈A 〉 =

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What this paper is about

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 switched 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 non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths. Keywords: Non-equilibrium molecular dynamics, Interacting Particle System, Genetic Algorithms, Free energy Estimation. AMS: 65C05, 65C35, 80A10. Phase-space integrals are widely used in Statistical Physics to relate the macroscopic properties of a system to the elementary phenomenon at the microscopic scale [14]. In constant temperature (NVT) molecular simulations, 1 these integrals often take the form µ(A) = 〈A 〉 =

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Available 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 switched 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 non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths. Keywords: Non-equilibrium molecular dynamics, Interacting Particle System, Genetic Algorithms, Free energy Estimation. AMS: 65C05, 65C35, 80A10. Phase-space integrals are widely used in Statistical Physics to relate the macroscopic properties of a system to the elementary phenomenon at the microscopic scale [14]. In constant temperature (NVT) molecular simulations, 1 these integrals often take the form µ(A) = 〈A 〉 =

Key concepts: Statistical physics, Non-equilibrium thermodynamics, Work (physics), Sampling (signal processing), Computer science, Physics, Stochastic process, Selection (genetic algorithm)

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