Abraham R J, Haworth I S
School of Chemistry, University of Liverpool, U.K.
J Comput Aided Mol Des. 1988 Jul;2(2):125-35. doi: 10.1007/BF01532087.
The H..H non-bonded potential employed in the current COSMIC force field has been contrasted with H..H potentials used in a number of other force fields. Initial conversion of the variety of functions to a Morse format, achieved using a simple graphical fitting procedure, allowed a direct comparison to be made, showing the COSMIC potential to differ considerably from the other potentials. This difference was reflected in the failure of COSMIC to reproduce ab initio and experimental energies for molecules with significant H..H interactions, with particular reference to the energy curves of benzophenone and diphenyl ether. Considerable improvement in these energies is produced by the use of a Morse function originally based on the H..H potential used in MM3.
当前COSMIC力场中使用的H..H非键合势已与其他一些力场中使用的H..H势进行了对比。通过一个简单的图形拟合程序将各种函数初步转换为莫尔斯形式，从而能够进行直接比较，结果表明COSMIC势与其他势有很大差异。这种差异反映在COSMIC无法再现具有显著H..H相互作用的分子的从头算能量和实验能量上，特别是二苯甲酮和二苯醚的能量曲线。使用最初基于MM3中使用的H..H势的莫尔斯函数，这些能量有了显著改善。
