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

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dc.creatorHummer, Gerhard
dc.creatorPratt, Lawrence R.
dc.creatorGarcia, Angel E.
dc.creatorBerne, Bruce J.
dc.creatorRick, Steven W.
dc.date1997-04-16
dc.date.accessioned2026-07-07T09:16:12Z
dc.date.available2026-07-07T09:16:12Z
dc.descriptionTheories 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.
dc.description10 pages, 3 Encapsulated Postscript figures, LaTeX, uses RevTeX macro
dc.identifierhttps://arxiv.org/abs/physics/9704020
dc.identifierhttp://arxiv.org/abs/physics/9704020
dc.identifierJ. Phys. Chem. B 101, 3017-3020 (1997)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153279
dc.subjectChemical Physics
dc.subjectBiological Physics
dc.subjectComputational Physics
dc.titleElectrostatic potentials and free energies of solvation of polar and charged molecules
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