Application of a Universal Force Field to Organic Molecules
Application of a Universal Force Field to Organic Molecules
复制标题
通用力场在有机分子中的应用
DOI：
10.1002/chin.199313049
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
A. Rappé
中科院分区：
文献类型：
--
作者：
C. Casewit;K. Colwell;A. Rappé
本文介绍了一种通用力场（UFF）在有机分子处理中的应用。力场的能力，以预测各种有机分子的结构进行检查，并与MM 2或MM 3力场的结果进行了比较。UFF能很好地预测自由和不拥挤的烃、硅烷、烯烃、饱和胺、饱和醚和膦、芳香体系以及简单的含非共轭多重键的化合物如腈、酮和胺的结构。键角通常在3以内，键长通常在0.02以内。具体而言，UFF预测CC接合距离的均方根误差为0.021 A，对于一组65个距离，最大误差为0.067 A。为了比较，CC距离的MM 2/3 RMS误差为0.012 A，对于同一组分子最大为0.029。CN键距离的UFF均方根误差为0.024 A，对于一组13个距离，最大值为0.041 A。对于同一组分子，CN距离的MM 2/3 rms误差为0.013 A，最大值为0.031。CO键距的UFF均方根误差为0.025 A，一组7个键距的最大值为0.05 A。对于同一组分子，C-0距离的MM 2/3 rms误差为0.007 A，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 unstrainedand uncongested hydrocarbons, silanes, alkenes, saturated amines, saturated ethers and phosphines, aromatic systems, and simple unconjugated multiple bond containing compounds such as nitriles, ketones, and¡ mines well. Bond angles are usually correct to within 3, and bond lengths usually to within 0.02 A. Specifically, the rms error in the UFF predicted CC bond distances is 0.021 A, with a maximum of 0.067 A for a set of 65 distances. For comparison, the MM2/3 RMS error in CC distances is 0.012 A with a maximum of 0.029 for the same set of molecules. The UFF rms error in CN bond distances is 0.024 A, with a maximum of 0.041 A for a set of 13 distances. For the same set of molecules, the MM2/3 rms error in CN distances is 0.013 A with a maximum of 0.031. The UFF rms error in CO bond distances is 0.025 A, with a maximum of 0.05 A for a set of seven distances. For the same set of molecules the MM2/3 rms error in C-0 distances is 0.007 A with a maximum of 0.015. The ability of UFF to calculate conformational energy differences in simple organic molecules is also examined.