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Capturing the response at this timescale has been demonstrated to be important when comparing simulation to experimental approaches, such as NMR, that give the integrated time correlation function.(28)Because we are here interested principally in longer time behavior and because the rotational response is nonexponential from 0 to 0.5 ps, the exponential fits whose time constants are shown in Figure3all reflect rotational anisotropies beyond 0.5 ps."},{"key":"ref83\/cit83","unstructured":"These functions are calculated by binning the O\u00b7\u00b7\u00b7O distance and O\u2013H\u00b7\u00b7\u00b7O angle over all configurations before a hydrogen bond between any two water molecules breaks irrevocably."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1002\/jcc.21317","volume":"31","author":"Strumpfer J.","year":"2010","journal-title":"J. Comput. 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As discussed above, the decay of the rotational anisotropy is dominated by the long time behavior, so we have ignored the loss of rotational correlation in the first 0.5 ps when extracting time constants. In that spirit we also calculate the \u0394\u03b8 for each jump in such a manner as to avoid this asymmetry: we take the difference of the average value of \u03b8 in the \u22120.4 <t< \u22120.2 ps and +0.5 <t< 1 ps regions. Tests of different criteria found that different averaging windows do not affect our quantitative conclusions."},{"key":"ref89\/cit89","unstructured":"Points with \u03c4 < 0.5 were excluded from the fit because rotational motion at these timescales is dominated by libration and does not contribute significantly to the decay of the anisotropy. Points with \u03c4 > 13 ps were excluded because of the large uncertainty associated with them."},{"key":"ref90\/cit90","volume-title":"Understanding Molecular Simulation\u2014From Algorithms to Applications","volume":"1","author":"Frenkel D.","year":"2002","edition":"2"},{"key":"ref91\/cit91","unstructured":"We emphasize that the SPC\/E water model gives a very overstructured O\u2013O rdf: the first peak of the O\u2013O rdf for bulk SPC\/E water has a height of 3, whereas the height from experiment is 2.2\u20132.3.(98-101)As such our conclusions from the free energy differences based on SPC\/E rdf's hold because the work presented here uses exclusively the SPC\/E water model. The actual values of free energy differences based on rdf's are not transferable to studies using other water models."},{"key":"ref92\/cit92","first-page":"R1669","volume":"15","author":"Debenedetti P. G.","year":"2003","journal-title":"J.Phys.: Condens. Matter"},{"key":"ref93\/cit93","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1103\/PhysRevLett.46.597","volume":"46","author":"Bosio L.","year":"1981","journal-title":"Phys. Rev. Lett."},{"key":"ref94\/cit94","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/S0301-4622(02)00083-2","volume":"98","author":"Frauenfelder H.","year":"2002","journal-title":"Biophys. Chem."},{"key":"ref95\/cit95","doi-asserted-by":"crossref","first-page":"15469","DOI":"10.1073\/pnas.0607168103","volume":"103","author":"Frauenfelder H.","year":"2006","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref96\/cit96","doi-asserted-by":"crossref","first-page":"1321","DOI":"10.1016\/j.bpj.2009.12.4284","volume":"98","author":"Khodadadi S.","year":"2010","journal-title":"Biophys. 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