Electrostatic Potentials and Free Energies of Solvation of Polar and Charged 
Molecules

Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E.; Berne, Bruce J.; Rick, Steven W.

doi:10.1021/jp964037a

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Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules

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Hummer, G., Pratt, L. R., García, A. E., Berne, B. J., & Rick, S. W. (1997). Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules. The Journal of Physical Chemistry B, 101(16), 3017-3020. doi:10.1021/jp964037a.

Cite as: https://hdl.handle.net/21.11116/0000-0009-0E3C-6

Abstract

Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent contributions to electrostatic energies due to a systematic sorting of charges in radial shells. This sorting of charges induces a surface-charge density at the cutoff sphere or simulation-box boundary that depends on the choice of molecular centers. We identify a simple solution that gives correct, center-independent results, namely the radial integration of charge densities. Our conclusions are illustrated for a Lennard-Jones solute in water. The present results can affect the parametrization of force fields.