Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

Abstract

The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The technical aspects concerning the derivation of the integration scheme and the conservation laws are discussed in detail. The efficiency of the barostat is examined in Lennard-Jones solid and liquid near the triple point and compared with the deterministic Nosé-Hoover and the stochastic Langevin methods. In particular, the dependence of the sampling efficiency on the choice of the thermostat and barostat relaxation times is systematically analyzed.

Accepted for publication on Journal of Chemical Physics

References in corpus (4)

• Canonical sampling through velocity-rescaling
• Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
• Accurate sampling using Langevin dynamics
• Stochastic thermostats: comparison of local and global schemes

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