Canonical sampling through velocity-rescaling

2008/03/28 by Giovanni Bussi, Davide Donadio, Michele Parrinello · 13 citations
Physics and Astronomy · #cond-mat.stat-mech #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1063/1.2408420

published as G. Bussi, D. Donadio and M. Parrinello, J. Chem. Phys. 126, 014101 (2007)

arxiv created 2008/03/28 · arxiv updated 2009/12/01

Abstract

We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. We illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent on the thermostat parameter also with regard to the dynamic properties.

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