Multibaric-multithermal ensemble molecular dynamics simulations
Multibaric-multithermal ensemble molecular dynamics simulations
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DOI：
10.1002/jcc.20351
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发表时间：
2006-02-01
影响因子：
3
通讯作者：
Okamoto, Y
中科院分区：
文献类型：
--
作者：
Okumura, H;Okamoto, Y
我们提出了新的广义系综分子动力学模拟算法，我们称之为多baric-multithermal分子动力学。我们描述了基于（1）Nose恒温器和Andersen恒压器、（2）Nose-Poincare恒温器和Andersen恒压器以及（3）Gaussian恒温器和Andersen恒压器的三种算法。多重多温模拟在势能空间和体积空间都进行了广泛的随机游动。因此，人们可以计算等压等温系综平均在很宽的温度和压力范围内，从只有一个模拟运行。我们通过将其应用于Lennard-Jones 12-6势系统来测试多压力多热算法的有效性。(c)2005 Wiley Periodicals，Inc.
We present new generalized-ensemble molecular dynamics simulation algorithms, which we refer to as the multi baric-multithermal molecular dynamics. We describe three algorithms based on (1) the Nose thermostat and the Andersen barostat, (2) the Nose-Poincare thermostat and the Andersen barostat, and (3) the Gaussian thermostat and the Andersen barostat. The multibaric-multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. Therefore, one can calculate isobaric-isothermal ensemble averages in wide ranges of temperature and pressure from only one simulation run. We test the effectiveness of the multibaric-multithermal algorithm by applying it to a Lennard-Jones 12-6 potential system. (c) 2005 Wiley Periodicals, Inc.