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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 4.

Figure 4

The hydration free energy and enthalpy of vaporization of the neat liquid for the four electrostatic models studied. Also included is the nonpolarizable CHARMM model. The neat liquid simulations were run at T = 373 K. The hydration free energy data corresponds to T = 298 K. Each electrostatic model corresponds to a color. The individual circles of each electrostatic model type correspond to a different choice of LJ parameters. Each model gives interaction energies and geometries that agree to within 0.5 kcal/mol and 0.15 Å of QM calculations for the NMA–water dimer optimizations illustrated in Figure 2 and is within 1% of the experimental neat liquid molecular volume. Two estimates for the experimental enthalpy are illustrated.77,78