黑森矩阵
力场(虚构)
量子
经典力学
物理
谐波
基质(化学分析)
量子力学
统计物理学
计算机科学
数学
材料科学
应用数学
复合材料
作者
Alice Allen,Michael Payne,D. J. A. Cole
标识
DOI:10.1021/acs.jctc.7b00785
摘要
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.
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