A straightforward means to include explicit hydrogen bonds within the Universal Force Field (UFF) is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with a negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and avoiding the necessity to assign arbitrary charges to the system. The explicit hydrogen bond changes the coordination number of the acceptor site and the approach is thus most suitable for systems with under-coordinated atoms, such as many metal-organic frameworks; however, it also shows an excellent performance for other systems involving a hydrogen-bonded framework. In particular, it is an excellent means for creating starting structures for molecular dynamics and for investigations employing more sophisticated methods. The approach is validated for the hydrogen bonded complexes in the S22 dataset and then employed for a set of metal-organic frameworks from the Computation-Ready Experimental database and several hydrogen bonded crystals including water ice and clathrates. We show that the direct inclusion of hydrogen bonds reduces the maximum error in predicted cell parameters from 66% to only 14%, and the mean unsigned error is similarly reduced from 14% to only 4%. We posit that with the inclusion of hydrogen bonding, the solvent-mediated breathing of frameworks such as MIL-53 is now accessible to rapid UFF calculations, which will further the aim of rapid computational scanning of metal-organic frameworks while providing better starting points for electronic structure calculations.

中文翻译：

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普遍力领域中氢键的显式处理：金属-有机骨架，水合物和客体复合物的验证和应用

包含显式信息的简单方法 氢键介绍了通用力场（UFF）内的情况。而不是治疗氢键 由于非键相互作用受到 静电的 和Lennard-Jones势，我们引入了一个明确的 键 可以忽略不计 键 秩序，从而保持 结构的氢键配合物的完整性，避免为系统分配任意电荷的必要性。显式氢键改变受体位点的配位数，因此该方法最适合于原子配位不足的系统，例如许多金属有机骨架；但是，对于包含氢键骨架的其他系统，它也显示出出色的性能。特别是，这是创建开始的一种极好的方法结构用于分子动力学和采用更复杂方法的研究。该方法已针对S22数据集中的氢键配合物进行了验证，然后用于计算就绪实验中的一组金属有机框架。数据库 和几个氢键结合的晶体，包括水 冰 和 包容。 我们证明了直接包含 氢键将预测单元参数的最大误差从66％降低到仅14％，平均无符号误差也从14％降低到仅4％。我们认为包括氢键， 溶剂介导的骨架（如MIL-53）的呼吸现在可用于快速UFF计算，这将进一步实现对金属有机骨架进行快速计算扫描的目标，同时为电子结构计算提供更好的起点。