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

@article{Hummer1997ElectrostaticPA,
  title={Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules},
  author={Gerhard Hummer and Lawrence R Pratt and Angel Enrique Garcia and Bruce J. Berne and Steven W. Rick},
  journal={Journal of Physical Chemistry B},
  year={1997},
  volume={101},
  pages={3017-3020}
}
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… 
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