Help Privacy Policy Disclaimer
  Advanced SearchBrowse




Journal Article

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

There are no MPG-Authors in the publication available
External Resource

(Any fulltext)

Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

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
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.