--- trunk/iceiPaper/iceiPaper.tex 2004/12/01 17:44:08 1814 +++ trunk/iceiPaper/iceiPaper.tex 2004/12/02 14:23:11 1831 @@ -20,8 +20,8 @@ \begin{document} -\title{Ice-{\it i}: a simulation-predicted ice polymorph which is more -stable than Ice $I_h$ for point-charge and point-dipole water models} +\title{Free Energy Analysis of Simulated Ice Polymorphs Using Simple +Dipolar and Charge Based Water Models} \author{Christopher J. Fennell and J. Daniel Gezelter \\ Department of Chemistry and Biochemistry\\ University of Notre Dame\\ @@ -457,11 +457,12 @@ within error, indicating that other conditions, such a studied assumes the role of the preferred polymorph under different cutoff conditions. The inclusion of the Ewald correction flattens and narrows the sequences of free energies so much that they often overlap -within error, indicating that other conditions, such as cell volume in -microcanonical simulations, can influence the chosen polymorph upon -crystallization. All of these results support the finding that the -Ice-{\it i} polymorph is a stable crystal structure that should be -considered when studying the phase behavior of water models. +within error (see Table \ref{spcecut}), indicating that other +conditions, such as cell volume in microcanonical simulations, can +influence the chosen polymorph upon crystallization. All of these +results support the finding that the Ice-{\it i} polymorph is a stable +crystal structure that should be considered when studying the phase +behavior of water models. \begin{table*} \begin{minipage}{\linewidth} @@ -473,7 +474,7 @@ Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ \begin{tabular}{ccccc} \hline -Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ +Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ \hline 9.0 & -12.98(2) & -13.00(2) & -12.97(3) & -13.02(2) \\ 10.5 & -13.13(3) & -13.09(4) & -13.17(3) & -13.11(2) \\ @@ -481,7 +482,7 @@ Cutoff (\AA) & $I_h$ & $I_c$ & B & Ice-{\it i} \\ 13.5 & -13.02(2) & -13.02(2) & -13.08(2) & -13.07(2) \\ 15.0 & -13.11(4) & -12.97(2) & -13.09(2) & -12.95(2) \\ \end{tabular} -\label{pmeShift} +\label{spcecut} \end{center} \end{minipage} \end{table*}