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. 2016 Apr 8;12(5):2312–2323. doi: 10.1021/acs.jctc.6b00027

Figure 1.

Figure 1

Comparison between the DDEC AIM parametrization approach used in this work and the OPLS/CM5 force field for (left) benzene and (right) a larger druglike aryl-1,2,3-triazole molecule.58