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. Author manuscript; available in PMC: 2019 Jul 10.
Published in final edited form as: J Chem Theory Comput. 2018 Jun 22;14(7):3621–3632. doi: 10.1021/acs.jctc.8b00318

Table 3.

Parameters of the original TIP3P and Bind3P water models, and a comparison of bulk properties computed with both. The geometry of the water model and its partial charges are unchanged in Bind3P.

Expt. TIP3P Bind3P
σow (Å) - 3.1508 3.1319
εow (kcal/mol) - 0.1520 0.1818
q (e) - 0.417 0.417
Density (g/cm3) 0.997[57] 0.985 (<0.001) 0.990 (<0.001)
Static dielectric constant 78.5[58] 98 (2) 102 (4)
Isothermal compressibility (10−6 bar−1) 45.8[59] 58 (1) 55 (2)
Coeff. of thermal expansion (10−4 K−1) 2.0[59] 9.1 (0.4) 9.5 (0.7)
Heat of vaporization (kcal/mol) 10.52[60] 10.09 (0.01) 10.02 (0.02)
Position of first RDF peak (Å) 2.82[55] 2.78 (<0.01) 2.81 (0.01)
Height of first RDF peak 2.49[55] 2.71 (<0.01) 2.64 (<0.01)

All bulk properties were computed at 298.15 K and 1 atm and reported as the mean, with the standard deviation across triplicate calculations given in parentheses. The properties of the TIP3P water model listed in this table were also computed in the present work, and are in good agreement with those reported in ref61.