Canonical sampling through velocity rescaling
Canonical sampling through velocity rescaling
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DOI：
10.1063/1.2408420
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发表时间：
2007-01-07
影响因子：
4.4
通讯作者：
Parrinello, Michele
中科院分区：
文献类型：
--
作者：
Bussi, Giovanni;Donadio, Davide;Parrinello, Michele
提出了一种新的分子动力学正则分布抽样算法。在这种方法中，所有粒子的速度通过适当选择的随机因子重新缩放。该算法是正式证明，并表明，尽管它的随机性质，一个数量仍然可以被定义，在进化过程中保持不变。在数值应用中，这个量可以用来测量采样的精度。作者用Lennard-Jones和TIP4P水模型在固相和液相中说明了这种新方法的性质。它的性能优异，在很大程度上与恒温器参数无关，也与动态性能无关。(c) 2007年美国物理学会。
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. (c) 2007 American Institute of Physics.