刚性多原子运动方程的数值积分：矩阵法
Numerical integration of the equations of motion for rigid polyatomics: The matrix method
摘要：
提出了一种新的刚性多原子分子经典系统运动数值积分方案。该方案是基于旋转自由度的矩阵表示。运动方程在Verlet框架内以速度形式积分。结果表明，与以前的方法相反，在引入的方法中，分子的刚性可以自动保存，而无需任何额外的转换。各种技术的数值稳定性进行了比较。
英文摘要：
A new scheme for numerical integration of motion for classical systems composed of rigid polyatomic molecules is proposed. The scheme is based on a matrix representation of the rotational degrees of freedom. The equations of motion are integrated within the Verlet framework in velocity form. It is shown that, contrary to previous methods, in the approach introduced the rigidity of molecules can be conserved automatically without any additional transformations. A comparison of various techniques with respect to numerical stability is made.
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