Various algorithms to apply dihedral-angle constraints in molecular dynamics or stochastic dynamics simulations of molecular systems are presented, investigated, and tested. They use Cartesian coordinates and determine the Lagrangian multipliers necessary for maintaining the constraints iteratively. The most suitable algorithm to maintain a dihedral-angle constraint is numerically compared to the alternative to use distance constraints to this end. It can easily be used to obtain a potential of mean force along a dihedral-angle coordinate.

中文翻译：

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在分子动力学或随机动力学模拟中应用二面角约束的算法。

提出，研究和测试了将二面角约束应用于分子动力学或分子系统随机动力学模拟的各种算法。他们使用笛卡尔坐标，并确定迭代保持约束所必需的拉格朗日乘数。从数字上比较了维持二面角约束的最合适算法与为此目的使用距离约束的替代方案。它可以很容易地用来获得沿二面角坐标的平均力。