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. Author manuscript; available in PMC: 2014 Dec 19.
Published in final edited form as: J Phys Chem B. 2013 Dec 10;117(50):16236–16248. doi: 10.1021/jp410720y

Figure 2.

Figure 2

The average electric field drop across the C=O bond for seven solvents (see Eq. 6 for definition), calculated from simulations with the AMOEBA and fixed-charge force fields and from solving the Poisson-Boltzmann equation. Fixed-charge models predict very homogeneous fields, with drops close to zero, except in water. AMOEBA predicts field drops increase monotonically with solvent polarity, and a very large field drop in water. The Poisson-Boltzmann equation predicts relatively homogeneous fields, and sometimes inverts the sign of the field drop.