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Equilibrium Sampling From Nonequilibrium Dynamics

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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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Correspondence to Mathias Rousset.

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AMS: 65C05 65C35 80A10

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Rousset, M., Stoltz, G. Equilibrium Sampling From Nonequilibrium Dynamics. J Stat Phys 123, 1251–1272 (2006). https://doi.org/10.1007/s10955-006-9090-2

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