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. Author manuscript; available in PMC: 2015 Jan 14.
Published in final edited form as: J Chem Theory Comput. 2013 Oct 29;10(1):289–297. doi: 10.1021/ct400751u

Table 2.

Final optimized parameters for the three water models.

TIP3P SPC/E TIP4PEW
Rmin/2 (Å) ε(kcal/mol) κ(Å−2) Rmin/2 (Å) ε(kcal/mol) κ(Å−2) Rmin/2 (Å) ε(kcal/mol) κ(Å−2)
Be2+ 1.203 0.00116124 10.200 1.205 0.00120058 9.800 1.205 0.00120058 11.650
Cu2+ 1.476 0.03198620 1.789 1.482 0.03364841 1.758 1.475 0.03171494 2.000
Ni2+ 1.431 0.02133669 1.742 1.424 0.01995146 1.714 1.430 0.02113456 2.035
Zn2+ 1.455 0.02662782 1.623 1.454 0.02639002 1.588 1.450 0.02545423 1.877
Co2+ 1.458 0.02735051 1.442 1.457 0.02710805 1.410 1.455 0.02662782 1.688
Cr2+ 1.431 0.02133669 1.120 1.424 0.01995146 1.096 1.425 0.02014513 1.440
Fe2+ 1.457 0.02710805 1.128 1.450 0.02545423 1.095 1.450 0.02545423 1.386
Mg2+ 1.437 0.02257962 1.046 1.429 0.02093385 0.987 1.436 0.02236885 1.362
V2+ 1.494 0.03715368 1.080 1.502 0.03962711 1.060 1.495 0.03745682 1.280
Mn2+ 1.485 0.03450196 0.851 1.495 0.03745682 0.828 1.485 0.03450196 1.067
Hg2+ 1.641 0.10128575 0.741 1.641 0.10128575 0.751 1.632 0.09620220 0.855
Cd2+ 1.535 0.05102457 0.811 1.541 0.05330850 0.819 1.531 0.04953859 0.995
Ca2+ 1.642 0.10185975 0.223 1.634 0.09731901 0.230 1.633 0.09675968 0.325
Sn2+ 1.777 0.19470705 0.275 1.778 0.19549490 0.286 1.765 0.18535099 0.338
Sr2+ 1.777 0.19470705 0.121 1.778 0.19549490 0.137 1.763 0.18380968 0.175
Ba2+ 1.936 0.33132862 0.062 1.937 0.33223312 0.072 1.924 0.32049456 0.096