Electrostatic potentials and free energies of solvation of polar and charged molecules

Details Electrostatic potentials and free energies of solvation of polar and charged molecules Electrostatic potentials and free energies of solvation of polar and charged molecules

1997-04-16

arxiv.org/abs/physics/9704020v1

J. Phys. Chem. B 101, 3017-3020 (1997)

Physics

Chemical Physics

10 pages, 3 Encapsulated Postscript figures, LaTeX, uses RevTeX macro

Scientific paper

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 parameterization of force fields.

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