APPLICATION OF A UNIVERSAL FORCE-FIELD TO ORGANIC-MOLECULES
APPLICATION OF A UNIVERSAL FORCE-FIELD TO ORGANIC-MOLECULES
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DOI：
10.1021/ja00051a041
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发表时间：
1992-12-02
影响因子：
15
通讯作者：
RAPPE, AK
中科院分区：
文献类型：
--
作者：
CASEWIT, CJ;COLWELL, KS;RAPPE, AK
本文介绍了一种通用力场（UFF）在有机分子处理中的应用。考察了该力场预测各种有机分子结构的能力，并将结果与MM 2或MM 3力场进行了比较。UFF正确地预测了无应变和无拥挤的烃，硅烷，烯烃，饱和胺，饱和醚和膦，芳香族系统，以及简单的非共轭多重键含有化合物，如腈，酮和亚胺的结构。键角通常在3度以内，键长通常在0.02埃以内。具体而言，UFF预测的C-C键距离的均方根误差为0.021埃，对于一组65个距离，最大误差为0.067埃。为了比较，对于同一组分子，C-C距离的MM 2/3 RMS误差为0.012埃，最大值为0.029。C-N键距的UFF均方根误差为0.024埃，对于一组13个键距，最大误差为0.041埃。对于同一组分子，C-N距离的MM 2/3 rms误差为0.013埃，最大值为0.031。C-O键距的UFF均方根误差为0.025埃，对于一组七个距离，最大误差为0.05埃。对于同一组分子，C-O距离的MM 2/3 rms误差为0.007埃，最大值为0.015。UFF计算简单有机分子的构象能差异的能力也进行了研究。
The application of a Universal force field (UFF) to the treatment of organic molecules is described. The ability of the force field to predict the structures of a variety of organic molecules is examined, and the results are compared with the MM2 or MM3 force fields. UFF correctly predicts the structures of unstrained and uncongested hydrocarbons, silanes, alkenes, saturated amines, saturated ethers and phosphines, aromatic systems, and simple unconjugated multiple bond containing compounds such as nitriles, ketones, and imines well. Bond angles are usually correct to within 3-degrees, and bond lengths usually to within 0.02 angstrom. Specifically, the rms error in the UFF predicted C-C bond distances is 0.021 angstrom, with a maximum of 0.067 angstrom for a set of 65 distances. For comparison, the MM2/3 RMS error in C-C distances is 0.012 angstrom with a maximum of 0.029 for the same set of molecules. The UFF rms error in C-N bond distances is 0.024 angstrom, with a maximum of 0.041 angstrom for a set of 13 distances. For the same set of molecules, the MM2/3 rms error in C-N distances is 0.013 angstrom with a maximum of 0.031. The UFF rms error in C-O bond distances is 0.025 angstrom, with a maximum of 0.05 angstrom for a set of seven distances. For the same set of molecules the MM2/3 rms error in C-O distances is 0.007 angstrom with a maximum of 0.015. The ability of UFF to calculate conformational energy differences in simple organic molecules is also examined.