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. Author manuscript; available in PMC: 2020 May 23.
Published in final edited form as: J Phys Chem B. 2019 May 10;123(20):4347–4357. doi: 10.1021/acs.jpcb.9b01018

Figure 1:

Figure 1:

(a) A surface of constant energy, represented by the transparent mesh, is chosen according to the method described in the text. An ellipsoid (the blue surface) is then fit to this surface and enlarged uniformly in each axis direction until the mesh fits completely inside the ellipsoid. (b) The cut-off sphere, represented by the large pink sphere, is centered at the gas atoms position. The multi-colored clusters each have an associated set of multipoles and any cluster intersecting the sphere (in black) use exact potentials.