A recipe for evaluating and differentiating cos ϕ expressions
A recipe for evaluating and differentiating cos ϕ expressions
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评估和微分 cos ψ 表达式的方法
DOI：
10.1002/jcc.540100713
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发表时间：
1989
影响因子：
3
通讯作者：
T. Schlick
中科院分区：
文献类型：
--
作者：
T. Schlick
我们给出了一个简单的公式来计算和微分键角和二面角表达式的余弦。所得到的公式可以直接并入势能函数的键角和二面角分量。这些公式只依赖于点积的表达式和导数，尤其是它们避免了叉积和过多的Fortran函数引用。因此，本文中导出的表达式可以简洁地编写并快速求值。
We present a simple recipe for calculating and differentiating cosine of bond angle and dihedral angle expressions. The resulting formulas can be incorporated in a straightforward manner into the bond angle and dihedral angle components of potential energy functions. These formulas rely only on expressions and derivatives of dot products, and, in particular, they avoid cross products as well as excessive Fortran function references. Consequently, the expressions derived in this article can be written compactly and evaluated rapidly.