A modification to the Seminario method [ Int. J. Quantum Chem. 1996, 60, 1271−1277] is proposed, which derives accurate harmonic bond and angle molecular mechanics force field parameters directly from the quantum mechanical Hessian matrix. The new method reduces the average error in the reproduction of quantum mechanical normal-mode frequencies of a benchmark set of 70 molecules from 12.3% using the original method, to 6.3%. The modified Seminario method is fully automated, and all parameters are computed directly from quantum mechanical data, thereby avoiding interdependency between bond and angle parameters and other components of the force field. A complete set of bond and angle force field parameters for the 20 naturally occurring amino acids is also provided for use in the future development of protein force fields.

中文翻译：

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通过Hessian矩阵投影的分子力学力场的谐波力常数

Seminario方法的一种修改[ Int。J.量子化学。 1996年，60，[1271-1277]提出了，它直接从量子力学的Hessian矩阵中得出精确的谐波键和角度分子力学力场参数。新方法将使用一组方法将一组70个分子的基准分子的量子机械法向模频率的平均误差从原来的12.3％降低到6.3％。改进的Seminario方法是完全自动化的，所有参数都直接从量子力学数据中计算得出，从而避免了键和角度参数与力场的其他分量之间的相互依赖性。还提供了用于20种天然氨基酸的完整的键力和角度力场参数集，可用于将来蛋白质力场的开发。