Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles
Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles
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DOI：
10.1063/1.2434972
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发表时间：
2007-02-28
影响因子：
4.4
通讯作者：
Okamoto, Yuko
中科院分区：
文献类型：
--
作者：
Okumura, Hisashi;Itoh, Satoru G.;Okamoto, Yuko
提出了正则系综和等压等温系综中刚体分子动力学（MD）算法的显式辛积分器。提出了常法向压力和侧表面积系综下的辛算法以及与Parrinello-Rahman算法相结合的辛算法。在MD算法中采用辛积分，存在一个与哈密顿量接近的守恒量。因此，他们可以执行MD模拟更稳定比传统的非辛算法。他们将该算法应用于300 K下的TIP 3 P纯水系统，并将哈密顿量的时间演化与非辛算法进行了比较。他们发现，即使对于4 fs的时间步长，辛算法也能很好地保持哈密顿量。该时间步长比常规非辛算法使用的0.5-2 fs的典型值长。(c)2007年，美国物理学会。
The authors propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isobaric-isothermal ensembles. They also present a symplectic algorithm in the constant normal pressure and lateral surface area ensemble and that combined with the Parrinello-Rahman algorithm. Employing the symplectic integrators for MD algorithms, there is a conserved quantity which is close to Hamiltonian. Therefore, they can perform a MD simulation more stably than by conventional nonsymplectic algorithms. They applied this algorithm to a TIP3P pure water system at 300 K and compared the time evolution of the Hamiltonian with those by the nonsymplectic algorithms. They found that the Hamiltonian was conserved well by the symplectic algorithm even for a time step of 4 fs. This time step is longer than typical values of 0.5-2 fs which are used by the conventional nonsymplectic algorithms. (c) 2007 American Institute of Physics.