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J Phys Chem B. 2009 Feb 5;113(5):1237-40. doi: 10.1021/jp809324x.

Improving the point-charge description of hydrogen bonds by adaptive force matching.

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  • 1Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.


The MP2f water force field, recently developed using the adaptive force matching method, is improved significantly after the introduction of a short-range repulsion term. This term is designed to address the deficiency of point-charge models at short charge-charge separations. It may also provide a more realistic description of hydrogen bonds by capturing exchange-repulsion interactions. When compared with MP2f, the new MP2f_hb force field predicts properties of liquid water in much better agreement with experiments. The calculated site-site radial distribution functions are in good agreement with X-ray diffraction data corroborating the argument that point-charge models with only Lennard-Jones repulsion underestimate the nearest neighbor O-O distance. The incorporation of the new short-range repulsion term is argued to be important for any force field model that uses point charges to model electrostatics.

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