In our development of OPLS force fields, testing centers on computing thermodynamic properties of pure liquids and dilute solutions. A key issue has been the choice of atomic charge models. For general application, charges from quantum mechanical calculations are advantageous. Recent results using the CM5 charge model will be presented for pure organic liquids and aqueous solutions. The results include computation of volumes of solution by both the direct difference method as well as from computing the pressure derivative of free energies of solvation. References: Phys. Chem. Chem. Phys. 2015, 17, 8407-8415. J. Chem. Theory Comput. 2015, 11, 4273-4282.

Computer simulation of solution-phase thermodynamics: Free energies of hydration, volumes of solution, heats of vaporization, and liquid densities

251st National Meeting (2016)

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