The authors 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. The authors 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 of the thermostat parameter also with regard to the dynamic properties.
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Research Article| January 03 2007
Canonical sampling through velocity rescaling
Special Collection: JCP 90 for 90 Anniversary Collection
Giovanni Bussi, Davide Donadio, Michele Parrinello; Canonical sampling through velocity rescaling. J. Chem. Phys. 7 January 2007; 126 (1): 014101. https://doi.org/10.1063/1.2408420
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