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      Canonical sampling through velocity-rescaling

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          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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          Author and article information

          Journal
          28 March 2008
          Article
          10.1063/1.2408420
          0803.4060

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

          Custom metadata
          G. Bussi, D. Donadio and M. Parrinello, J. Chem. Phys. 126, 014101 (2007)
          cond-mat.stat-mech physics.chem-ph physics.comp-ph

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