刚性多原子运动的数值积分：改进的四元数方法
On the numerical integration of motion for rigid polyatomics: The modified quaternion approach
摘要：
提出了一种修正的四元数方法，用于刚性多原子分子运动方程的数值积分。修改后的方法是基于制定的四元数动力学约束。这允许使用约束力严格地解决刚性问题。它表明，保存分子刚性的程序可以实现特别简单的速度形式的Verlet算法内。我们表明，所提出的方法导致一个改进的数值稳定性相对于通常的四元数重新标度计划，它大致是一样好的繁琐的原子约束技术。
英文摘要：
A revised version of the quaternion approach for numerical integration of the equations of motion for rigid polyatomic molecules is proposed. The modified approach is based on a formulation of the quaternion dynamics with constraints. This allows to resolve the rigidity problem rigorously using constraint forces. It is shown that the procedure for preservation of molecular rigidity can be realized particularly simply within the Verlet algorithm in velocity form. We demonstrate that the presented method leads to an improved numerical stability with respect to the usual quaternion rescaling scheme and it is roughly as good as the cumbersome atomic-constraint technique.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
