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使用改进的MM3方向性氢键势，对氢键结合系统进行了广泛计算。结果总函数被重新优化。比较了由从头算（MP2/6-31G**）获得的氢键结合势函数、原始MM3(89)和重新优化的MM3力场MM3(96)在多种C、N、O和Cl系统，包括甲酰胺二聚体和甲酰胺-水复合物的表现。氢键结合被证明是一种比一般认识的要复杂和普遍得多的现象。© 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1001–1016, 1998
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