LEAPFROG ROTATIONAL ALGORITHMS
LEAPFROG ROTATIONAL ALGORITHMS
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DOI：
10.1080/08927029208022474
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发表时间：
1992-01-01
影响因子：
2.1
通讯作者：
FINCHAM, D
中科院分区：
文献类型：
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作者：
FINCHAM, D
介绍了一种新的刚性分子取向的隐式旋转积分器，并与现有的显式积分器进行了比较。这两种算法都被归类为蛙跳，因为时间步长之间保存的量是在步骤方向和中间步骤角动量。方位可以用主轴向量来表示，或者在这里使用的实现中，用四元数来表示。恒温版本的算法以及传统的节能版本进行了说明。这些算法在液态水的模拟中进行了广泛的测试，目的是研究增加时间步长对一系列测量特性的影响。隐式算法上级显式算法，并且可以使用时间步长高达3 fs的节能动态。当恒温时，它可以使用至少6 fs的时间步长。
A new implicit rotational integrator for the orientation of rigid molecules is introduced, and compared with an existing explicit integrator. Both algorithms are categorised as leapfrogs since the quantities saved between time steps are on the on-step orientation and the mid-step angular momentum. Orientations may be expressed in terms of principal axis vectors or, as in the implementations used here, quaternions. Thermostatted versions of the algorithms as well as conventional energy-conserving versions are described. The algorithms are extensively tested in simulations of liquid water, the aim being to study the effect of increased time steps on a range of measured properties. The implicit algorithm is superior to the explicit algorithm, and can be used with time steps up to 3 fs with energy-conserving dynamics. When thermostatted, it may be used with time steps up to at least 6 fs.