一种新的旋转运动蛙跳积分器。经修订的angular-momentum方法
A new leapfrog integrator of rotational motion. The revised angular-momentum approach
摘要：
本文提出了一种新的积分旋转运动方程的算法。该算法是在一个蛙跳框架内推导出来的，所涉及的整合量是中间步骤的角动量和步骤上的取向位置。与Fincham的标准隐式方法相反[Mol.同时，8，165（1992）]，提出的修正角动量方法完全对应于关于动态变量插值的蛙跳思想，而不使用任何外推。所提出的方案本质上保留了刚性分子结构，并大大提高了稳定性和能量守恒。正如水的模拟的基础上所证明的，它允许再现正确的结果与额外的大步长的顺序5 fs和10 fs的情况下的能量和温度保存的动态，分别。我们还表明，迭代的解决方案可以避免在我们的隐式计划从四元数转移到整个旋转矩阵表示。
英文摘要：
A new algorithm is introduced to integrate the equations of rotational motion. The algorithm is derived within a leapfrog framework and the quantities involved into the integration are mid-step angular momenta and on-step orientational positions. Contrary to the standard implicit method by Fincham [Mol. Simul., 8, 165 (1992)], the revised angular momentum approach presented corresponds completely to the leapfrog idea on interpolation of dynamical variables without using any extrapolations. The proposed scheme intrinsically preserves rigid molecular structures and considerably improves stability properties and energy conservation. As is demonstrated on the basis of simulations for water, it allows to reproduce correct results with extra large step sizes of order 5 fs and 10 fs in the cases of energy- and temperature-conserving dynamics, respectively. We show also that iterative solutions can be avoided within our implicit scheme shifting from quaternions to the entire rotation-matrix representation.
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