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. Author manuscript; available in PMC: 2014 Jun 11.
Published in final edited form as: J Chem Theory Comput. 2013 May 29;9(6):2826–2837. doi: 10.1021/ct400116g

Figure 2.

Figure 2

Water model optimization. Variation of the charge on the oxygen and dummy atoms, qO and qLP, respectively, during Newton-Raphson optimization of the relative entropy, Srel. The starting point for the minimization is the SWM4A-INI model, and the end point is the SWM4A-OPT model.