Skip to main content
. Author manuscript; available in PMC: 2008 Jun 16.
Published in final edited form as: J Chem Phys. 2007 Mar 28;126(12):124114. doi: 10.1063/1.2714528

TABLE IV.

The tests from Table III are repeated using 129 grid points (0.078 Å spacing), however, the transition between solute and solvent is defined by a 7th order polynomial, which acts over a total window width of 0.6 Å. Increasing the radius of the low dielectric sphere by approximately 0.2 Å raises the energies to mimic the step function transition results (kcal/mole).

Radius Increase Charge Dipole Polarizable Dipole Quadrupole
0.0 −58.4926 −6.2126 −6.8202 −2.3555
0.1 −56.4762 −5.5922 −6.0798 −1.9767
0.2 −54.5941 −5.0518 −5.4463 −1.6687
Step Function −54.8024 −5.1134 −5.5180 −1.7038