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%\documentclass[prb,aps,twocolumn,tabularx]{revtex4} |
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\documentclass[11pt]{article} |
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\usepackage{endfloat} |
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%\usepackage{endfloat} |
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\usepackage{amsmath} |
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\usepackage{epsf} |
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\usepackage{berkeley} |
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\begin{document} |
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\LARGE |
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Supplemental Material |
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\normalsize |
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\vspace{1cm} |
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Canonical ensemble (NVT) molecular dynamics calculations were |
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performed using the OOPSE molecular mechanics package.\cite{Meineke05} |
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All molecules were treated as rigid bodies, with orientational motion |
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potential energy of the ideal crystal.\cite{Baez95a} |
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\begin{figure} |
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\includegraphics[width=\linewidth]{rotSpring.eps} |
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\begin{center} |
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\includegraphics[width=3in]{rotSpring.eps} |
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\caption{Possible orientational motions for a restrained molecule. |
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$\theta$ angles correspond to displacement from the body-frame {\it |
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z}-axis, while $\omega$ angles correspond to rotation about the |
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constants for the harmonic springs restraining motion in the $\theta$ |
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and $\omega$ directions.} |
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\label{waterSpring} |
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\end{center} |
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\end{figure} |
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In the case of molecular liquids, the ideal vapor is chosen as the |
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literature.\cite{Hermens88,Quintana92,Mezei92,Baez95b} These methods |
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typically differ in regard to the path taken for switching off the |
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interaction potential to convert the system to an ideal gas of water |
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molecules. In this study, we applied of one of the most convenient |
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molecules. In this study, we applied one of the most convenient |
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methods and integrated over the $\lambda^4$ path, where all |
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interaction parameters are scaled equally by this transformation |
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parameter. This method has been shown to be reversible and provide |
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series of the least computationally expensive models (SSD/E, SSD/RF, |
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TIP3P, and SPC/E), simulations were performed with longer cutoffs of |
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10.5, 12, 13.5, and 15 \AA\ to compare with the 9 \AA\ cutoff results. |
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Finally, the affects provided by an Ewald summation were estimated for |
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Finally, the effects provided by an Ewald summation were estimated for |
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TIP3P and SPC/E by performing single configuration calculations with |
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Particle-Mesh Ewald (PME) in the TINKER molecular mechanics software |
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package.\cite{Tinker} The calculated energy difference in the presence |
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size of those used in the thermodynamic integrations. |
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\begin{figure} |
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\includegraphics[width=\linewidth]{iceGofr.eps} |
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\begin{center} |
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\includegraphics[width=4in]{iceGofr.eps} |
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\caption{Radial distribution functions of ice $I_h$, $I_c$, and |
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Ice-{\it i} calculated from from simulations of the SSD/RF water model |
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at 77 K. The Ice-{\it i} distribution function was obtained from |
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simulations composed of TIP4P water.} |
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\label{fig:gofr} |
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\end{center} |
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\end{figure} |
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\begin{figure} |
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\includegraphics[width=\linewidth]{sofq.eps} |
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\begin{center} |
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\includegraphics[width=4in]{sofq.eps} |
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\caption{Predicted structure factors for ice $I_h$, $I_c$, Ice-{\it i}, |
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and Ice-{\it i}$^\prime$ at 77 K. The raw structure factors have |
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been convoluted with a gaussian instrument function (0.075 \AA$^{-1}$ |
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width) to compensate for the trunction effects in our finite size |
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simulations.} |
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\label{fig:sofq} |
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\end{center} |
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\end{figure} |
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