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. 2008 Jul 2;112(30):9020–9041. doi: 10.1021/jp8001614

Figure 7.

Figure 7

rms deviations of single water—ion binding energies and distances. The rms deviations are plotted as a function of the weight on interionic distance (Å−1) with a fixed weight on the LE (1 kcal−1mol) over the range of acceptable weight ratios (as per Table 4). The units are kcal/mol for the energy and Angstrom for the distance. TIP3P ions have the minimal rms in energy at a weight ratio of 146:1, whereas the minimal rms in distance occurs at 195:1. TIP4PEW ions have the minimal rms deviation for both the energy and the distance at a weight ratio of 50.36:1. SPC/E is somewhat anomalous because the rms of the energy keeps increasing as the rms of the distance decreases. With the SPC/E model, because the minima are not colocalized, the weight ratio was taken at the middle point of both curves or at 27:1. Plots of the rms deviations for TIP4PEW and SPC/E are shown in the Supporting Information.