TIP4P-EW

Table 17.7 Force field parameters for the developed C02(TIP3P), C02(TIP4P), and C02(TIP4P-Ew) carbon dioxide models ...

Fig. 17.7 The calculated solubility of C02 in water at 1 atm using the Steele [24] C02 [down triangle, green] model with TIP3P water, the developed C02(TIP3P) [up triangle, blue], C02(TIP4P) [circle, red], C02(TIP4P-Ew)[left pointing triangle, pink] models with their respective water models, compared against the experimental values [square, black] [25, 26]...

T.J. Dick, J.D. Madura, Chapter 5 A Review of the TIP4P, TIP4P-EW, TIP5P, and TIP5P-E Water Models, in Annual Reports in Computational Chemistry, vol 1, ed. by D.C. Spellmeyer (Elsevier, Amsterdam, 2005)... 

H.W. Horn et al., Development of an improved four-site water model for biomolecular simulations TIP4P-Ew. J. Chem. Phys. 120, 9665 (2004)... 

Fig. 18.3 Free energy vs. temperature for the liquid and solid phases using the TIP4P-Ew water model...

We calculated the temperature dependence of the second virial coefficient for some models and compared them to the experimental data". (See Figure 1) Each model underestimated the correct value. The size of the discrepancies varied by the size of their dipole moment, i.e., TIP4P (2.18D), TIP4P-m (2.29D), TIP4P-EW (2.32D), average... 

FIGURE 8.3 Upper Backbone cartoon for GB3. Lower Comparison of rotamer populations estimated from NMR data [26] with those computed from the ff99SB, TIP4P/EW trajectory reported in [13]. 

Table 8.1 Self-diffusion constants for the models of water used here. Data for TiP4P/EW from [35] Amoeba from [36] SPC/Fw and q-SPC/Fwfrom [37] remaining data from [38]...

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