Monovalent Ion Parameterisation for the Optimal Point Charge (OPC) Water Model

Student Author(s)

John Dood

Faculty Mentor(s)

Dr. Brent Krueger

Document Type


Event Date



Molecular dynamics (MD) simulations are used to model the structure and movement of macromolecules. The gold standard for MD is to explicitly include water molecules using one of several standard models. Recently, a new water model, Optimal Point Charge (OPC), has been developed with simulation performance that compares better to experiment than existing models in its class (Izadi, Anandakrishnan, Onufriev, J. Phys. Chem. Lett., 2014, 5, 3863-3871). For this new water model to be useful, Lennard-Jones (LJ) parameters must be developed for at least a few monovalent ions. In this study MD simulations were used to develop these parameters. Results are presented including: extensive convergence testing of Hydration Free Energies (ΔGhyd), Lattice Constants (LC), and first peak positions of radial distribution functions (RDF’s); as well as preliminary LJ parameters for six monovalent ions.


This work is supported by the NSF-MRI under grant No. CHE-1039925 and the NSF-RUI award No. CHE-1058981.

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