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. Author manuscript; available in PMC: 2016 Feb 16.
Published in final edited form as: J Phys Chem B. 2008 Feb 27;112(11):3509–3521. doi: 10.1021/jp709729d

Figure 5.

Figure 5

The static dielectric constant with the average molecular dipole calculated from neat liquid simulations for the four electrostatic models studied. Also included is the nonpolarizable CHARMM model. The simulations were run at T = 373 K. Each electrostatic model corresponds to a color. The individual circles of each electrostatic model type correspond to a different choice of LJ parameters. The models were selected to give satisfactory agreement with QM data for water dimer data as well as the molecular volume in liquid NMA and the hydration free energy. The experimental dielectric constant and QM gas-phase dipole of NMA at the B3LYP/aug-cc-pVDZ level are also represented by solid black and brown lines, respectively.