Examples, Comparisons, Benefits, and Faults Where Is the Grail

In CHELP, the selected points to fit the potential are chosen in spherical shells, 1.0 A apart, about the molecule. In each shell, 14 points are selected. All points within the van der Waals radii and more than 3.0 A beyond the van der Waals radii are excluded. 

One should keep in mind that the procedure to fit the charges to nuclei only is completely arbitrary. One could just as well fit the EP to charges centered at bond midpoints or anywhere else. In fact, a superior fit could be obtained by optimizing the position of the charges along with the charges themselves. 

EXAMPLES, COMPARISONS, BENEHTS, AND FAULTS WHERE IS THE GRAIL  

---

Examples, Comparisons, Benefits, and Faults Where Is the Grail 195... 

---