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. 2018 Feb 13;14(4):1841–1852. doi: 10.1021/acs.jctc.7b01206

Figure 4.

Figure 4

Radial distribution function (g(r)) from the oxygen of the NCO molecule to the oxygens atoms of the water molecules for the three adaptive QM/MM models, DAS, abrupt, and buffered-force (left), and the two restrictive models, FIRES and microsolvation (right). The reference is a full QM (PM6-DH+) simulation of a 14.2 Å cubic box containing the NCO molecule and 87 water molecules. The position of the QM and MM boundaries are indicated (left), and for the FIRES method, the position of the spherical wall is indicated. The average (and median) of the wall is located at 4.245 Å, and the shaded rectangle indicates 90% of the wall distances.