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A straightforward means to include explicit hydrogen bonds within theUniversal Force Field is presented. Instead of treating hydrogen bonds asnon-bonded interaction subjected to electrostatic and Lennard-Jones potentials,we introduce an explicit bond with negligible bond order, thus maintaining thestructural integrity of the H-bonded complexes and avoiding the necessity toassign arbitrary charges to the system. The explicit hydrogen bond changes thecoordination number of the acceptor site and the approach is thus most suitablefor systems with under-coordinated atoms, such as many metal-organicframeworks, however, it also shows excellent performance for other systemsinvolving a hydrogen-bonded framework. In particular, it is an excellent meansfor creating starting structures for molecular dynamics and for investigationsemploying more sophisticated methods.  The approach is validated for the hydrogen bonded complexes in the S22dataset and then employed for a set of metal-organic frameworks from theComputation-Ready Experimental (CoRE) database and several hydrogen bondedcrystals including water ice and clathrates. We show that direct inclusion ofhydrogen 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 only4%. We posit that with the inclusion of hydrogen bonding, the solvent-mediatedbreathing of frameworks such as MIL-53 is now accessible to rapid UFFcalculations, which will further the aim of rapid computational scanning ofmetal-organic frameworks while providing better starting points for electronicstructure calculations.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Explicit treatment of hydrogen bonds in the Universal Force Field:  validation and application for Metal-Organic Frameworks, hydrates and  host-guest complexes