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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.

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Mathias Rousset, Gabriel Stoltz. 2005-11-16. Equilibrium Sampling From Nonequilibrium Dynamics. https://doi.org/10.1007/s10955-006-9090-2

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