Skip to main content
. Author manuscript; available in PMC: 2018 May 30.
Published in final edited form as: J Comput Chem. 2017 Mar 20;38(14):1057–1070. doi: 10.1002/jcc.24782

Figure 3.

Figure 3

Choices of grid points in linear fitting. Three different sizes of 3 × 3 × 3, 5 × 5 × 5, and 7 × 7 × 7 for the cubic searching space are shown as blue dash squares. The irregular point (x, y, z) is the center point of cubes. For each cylinder, the center is chosen to be the same as its corresponding searching cube, and its radius is one grid spacing. The hollow circles are inner-side gird points. The solid circles are outer-side gird points. The green dash line is the molecule surface. [Color figure can be viewed at wileyonlinelibrary.com]