期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 179, 期 1-3, 页码 26-29出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2008.01.006
关键词
molecular dynamics; stochastic thermostat; Lennard-Jones
We show that a recently introduced stochastic thermostat [J. Chem. Phys. 126 (2007) 014101] can be considered as a global version of the Langevin thermostat. We compare the global scheme and the local one (Langevin) from a formal point of view and through practical calculations on a model Lennard-Jones liquid. At variance with the local scheme, the global thermostat preserves the dynamical properties for a wide range of coupling parameters, and allows for a faster sampling of the phase-space. (C) 2008 Elsevier B.V. All rights reserved.
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