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. 2015 Dec 8;6:8998. doi: 10.1038/ncomms9998

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(a) O–O PDF of TIP4P/2005 water at 298 K separated into PDF:s between molecules with LSI value above and below a threshold of 0.05, showing extremes of LDL-like and HDL-like components, respectively, in the simulation. (b) Positions of the first (r₁) and second (r₂) peak maxima in the O–O PDF as a function of temperature. Inset shows the details of the second peak. (Adapted with error bars from ref. 49). (c) The O–O PDF as function of temperature (K) plotted as 4πr³(g(r)−1) to enhance features at long distance (Adapted from ref. 49). (d) The temperature dependence of the 11 Å correlation from c.