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Revision 776 by chrisfen, Wed Sep 10 22:42:57 2003 UTC vs.
Revision 777 by chrisfen, Fri Sep 19 19:29:24 2003 UTC

# Line 30 | Line 30
30   \citation{Rahman72}
31   \@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Energy conservation using quaternion based integration versus the symplectic step method proposed by Dullweber \emph  {et al.} with increasing time step. For each time step, the dotted line is total energy using the symplectic step integrator, and the solid line comes from the quaternion integrator. The larger time step plots are shifted up from the true energy baseline for clarity.}}{3}}
32   \newlabel{timestep}{{1}{3}}
33 \@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Average density of SSD water at increasing temperatures starting from ice $I_h$ lattice.}}{3}}
34 \newlabel{dense1}{{2}{3}}
33   \@writefile{toc}{\contentsline {section}{\numberline {III}Results and discussion}{3}}
34 + \@writefile{toc}{\contentsline {subsection}{\numberline {A}Density Behavior}{3}}
35   \citation{Jorgensen98b}
36   \citation{Jorgensen98b}
37   \citation{Clancy94}
# Line 60 | Line 59
59   \citation{Jorgensen01}
60   \citation{Gillen72}
61   \citation{Mills73}
62 < \@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces Density versus temperature for TIP4P\cite  {Jorgensen98b}, TIP3P\cite  {Jorgensen98b}, SPC/E\cite  {Clancy94}, SSD without Reaction Field, SSD, and Experiment\cite  {CRC80}. }}{4}}
63 < \newlabel{dense2}{{3}{4}}
64 < \@writefile{toc}{\contentsline {subsection}{\numberline {A}Density Behavior}{4}}
62 > \@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Density versus temperature for TIP4P\cite  {Jorgensen98b}, TIP3P\cite  {Jorgensen98b}, SPC/E\cite  {Clancy94}, SSD without Reaction Field, SSD, and Experiment\cite  {CRC80}. }}{4}}
63 > \newlabel{dense2}{{2}{4}}
64 > \@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces Average diffusion coefficient over increasing temperature for SSD, SPC/E\cite  {Clancy94}, TIP5P\cite  {Jorgensen01}, and Experimental data from Gillen \emph  {et al.}\cite  {Gillen72}, and from Mills\cite  {Mills73}.}}{4}}
65 > \newlabel{diffuse}{{3}{4}}
66   \@writefile{toc}{\contentsline {subsection}{\numberline {B}Transport Behavior}{4}}
67 < \@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces Average diffusion coefficient over increasing temperature for SSD, SPC/E\cite  {Clancy94}, TIP5P\cite  {Jorgensen01}, and Experimental data from Gillen \emph  {et al.}\cite  {Gillen72}, and from Mills\cite  {Mills73}.}}{5}}
68 < \newlabel{diffuse}{{4}{5}}
67 > \citation{Ichiye96}
68   \@writefile{toc}{\contentsline {subsection}{\numberline {C}Structural Changes and Characterization}{5}}
69 < \@writefile{lof}{\contentsline {figure}{\numberline {5}{\ignorespaces Contour plots of 2D angular g($r$)'s for 512 SSD systems at 100 K (A \& B) and 300 K (C \& D). Contour colors are inverted for clarity: dark areas signify peaks while light areas signify depressions. White areas have g(\emph  {r}) values below 0.5 and black areas have values above 1.5.}}{5}}
70 < \newlabel{contour}{{5}{5}}
71 < \@writefile{lof}{\contentsline {figure}{\numberline {6}{\ignorespaces Two dimensional illustration of the angles involved in the correlations observed in figure 5\hbox {}.}}{5}}
72 < \newlabel{corrAngle}{{6}{5}}
69 > \@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces Contour plots of 2D angular g($r$)'s for 512 SSD systems at 100 K (A \& B) and 300 K (C \& D). Contour colors are inverted for clarity: dark areas signify peaks while light areas signify depressions. White areas have g(\emph  {r}) values below 0.5 and black areas have values above 1.5.}}{5}}
70 > \newlabel{contour}{{4}{5}}
71 > \@writefile{lof}{\contentsline {figure}{\numberline {5}{\ignorespaces Two dimensional illustration of the angles involved in the correlations observed in figure 4\hbox {}.}}{5}}
72 > \newlabel{corrAngle}{{5}{5}}
73   \citation{Ichiye96}
75 \citation{Ichiye96}
74   \citation{Head-Gordon00_1}
75   \citation{Head-Gordon00_1}
76   \citation{Ichiye96}
77   \citation{Soper86}
78   \citation{Head-Gordon00_1}
79   \citation{isosurface}
80 + \@writefile{toc}{\contentsline {subsection}{\numberline {D}Adjusted Potentials: SSD/E and SSD/RF}{6}}
81   \@writefile{lot}{\contentsline {table}{\numberline {I}{\ignorespaces Parameters for the original and adjusted models}}{6}}
82   \newlabel{params}{{I}{6}}
84 \@writefile{toc}{\contentsline {subsection}{\numberline {D}Adjusted Potentials: SSD/E and SSD/RF}{6}}
83   \citation{Sprik91}
84   \citation{Kusalik02}
85   \citation{Badyal00}
86   \citation{Barriol64}
89 \@writefile{lof}{\contentsline {figure}{\numberline {7}{\ignorespaces Plots comparing experiment\cite  {Head-Gordon00_1} with SSD/E and SSD without reaction field (top), as well as SSD/RF and SSD with reaction field turned on (bottom). The insets show the respective first peaks in detail. Solid Line - experiment, dashed line - SSD/E and SSD/RF, and dotted line - SSD (with and without reaction field).}}{7}}
90 \newlabel{grcompare}{{7}{7}}
91 \@writefile{lof}{\contentsline {figure}{\numberline {8}{\ignorespaces Isosurfaces of the sticky potential for SSD (left) and SSD/E \& SSD/RF (right). Light areas correspond to the tetrahedral attractive part, and the darker areas correspond to the dipolar repulsive part.}}{7}}
92 \newlabel{isosurface}{{8}{7}}
87   \citation{Jorgensen98b}
88   \citation{Jorgensen98b}
89   \citation{Clancy94}
# Line 98 | Line 92
92   \citation{Jorgensen98b}
93   \citation{Clancy94}
94   \citation{CRC80}
95 + \@writefile{lof}{\contentsline {figure}{\numberline {6}{\ignorespaces Plots comparing experiment\cite  {Head-Gordon00_1} with SSD/E and SSD without reaction field (top), as well as SSD/RF and SSD with reaction field turned on (bottom). The insets show the respective first peaks in detail. Solid Line - experiment, dashed line - SSD/E and SSD/RF, and dotted line - SSD (with and without reaction field).}}{7}}
96 + \newlabel{grcompare}{{6}{7}}
97 + \@writefile{lof}{\contentsline {figure}{\numberline {7}{\ignorespaces Isosurfaces of the sticky potential for SSD (left) and SSD/E \& SSD/RF (right). Light areas correspond to the tetrahedral attractive part, and the darker areas correspond to the dipolar repulsive part.}}{7}}
98 + \newlabel{isosurface}{{7}{7}}
99   \citation{Jorgensen98b}
100   \citation{Jorgensen98b}
101   \citation{Clancy94}
# Line 106 | Line 104
104   \citation{Jorgensen98b}
105   \citation{Clancy94}
106   \citation{CRC80}
107 < \@writefile{lof}{\contentsline {figure}{\numberline {9}{\ignorespaces Comparison of densities calculated with SSD/E to SSD without a reaction field, TIP4P\cite  {Jorgensen98b}, TIP3P\cite  {Jorgensen98b}, SPC/E\cite  {Clancy94}, and Experiment\cite  {CRC80}. The upper plot includes error bars, and the calculated results from the other references were removed for clarity.}}{8}}
108 < \newlabel{ssdedense}{{9}{8}}
109 < \@writefile{lof}{\contentsline {figure}{\numberline {10}{\ignorespaces Comparison of densities calculated with SSD/RF to SSD with a reaction field, TIP4P\cite  {Jorgensen98b}, TIP3P\cite  {Jorgensen98b}, SPC/E\cite  {Clancy94}, and Experiment\cite  {CRC80}. The upper plot includes error bars, and the calculated results from the other references were removed for clarity.}}{8}}
110 < \newlabel{ssdrfdense}{{10}{8}}
107 > \@writefile{lof}{\contentsline {figure}{\numberline {8}{\ignorespaces Comparison of densities calculated with SSD/E to SSD without a reaction field, TIP4P\cite  {Jorgensen98b}, TIP3P\cite  {Jorgensen98b}, SPC/E\cite  {Clancy94}, and Experiment\cite  {CRC80}. The upper plot includes error bars, and the calculated results from the other references were removed for clarity.}}{8}}
108 > \newlabel{ssdedense}{{8}{8}}
109 > \@writefile{lof}{\contentsline {figure}{\numberline {9}{\ignorespaces Comparison of densities calculated with SSD/RF to SSD with a reaction field, TIP4P\cite  {Jorgensen98b}, TIP3P\cite  {Jorgensen98b}, SPC/E\cite  {Clancy94}, and Experiment\cite  {CRC80}. The upper plot includes error bars, and the calculated results from the other references were removed for clarity.}}{8}}
110 > \newlabel{ssdrfdense}{{9}{8}}
111   \citation{Gillen72}
112   \citation{Mills73}
113   \citation{Gillen72}
# Line 118 | Line 116
116   \citation{Mills73}
117   \citation{Gillen72}
118   \citation{Mills73}
119 < \@writefile{lof}{\contentsline {figure}{\numberline {11}{\ignorespaces Plots of the diffusion constants calculated from SSD/E and SSD, both without a reaction field along with experimental results from Gillen \emph  {et al.}\cite  {Gillen72} and Mills\cite  {Mills73}. The upper plot is at densities calculated from the NPT simulations at a pressure of 1 atm, while the lower plot is at the experimentally calculated densities.}}{9}}
120 < \newlabel{ssdediffuse}{{11}{9}}
121 < \@writefile{lof}{\contentsline {figure}{\numberline {12}{\ignorespaces Plots of the diffusion constants calculated from SSD/RF and SSD, both with an active reaction field along with experimental results from Gillen \emph  {et al.}\cite  {Gillen72} and Mills\cite  {Mills73}. The upper plot is at densities calculated from the NPT simulations at a pressure of 1 atm, while the lower plot is at the experimentally calculated densities.}}{9}}
122 < \newlabel{ssdrfdiffuse}{{12}{9}}
119 > \@writefile{lof}{\contentsline {figure}{\numberline {10}{\ignorespaces Plots of the diffusion constants calculated from SSD/E and SSD, both without a reaction field along with experimental results from Gillen \emph  {et al.}\cite  {Gillen72} and Mills\cite  {Mills73}. The upper plot is at densities calculated from the NPT simulations at a pressure of 1 atm, while the lower plot is at the experimentally calculated densities.}}{9}}
120 > \newlabel{ssdediffuse}{{10}{9}}
121 > \@writefile{lof}{\contentsline {figure}{\numberline {11}{\ignorespaces Plots of the diffusion constants calculated from SSD/RF and SSD, both with an active reaction field along with experimental results from Gillen \emph  {et al.}\cite  {Gillen72} and Mills\cite  {Mills73}. The upper plot is at densities calculated from the NPT simulations at a pressure of 1 atm, while the lower plot is at the experimentally calculated densities.}}{9}}
122 > \newlabel{ssdrfdiffuse}{{11}{9}}
123   \@writefile{toc}{\contentsline {subsection}{\numberline {E}Additional Observations}{9}}
124   \citation{Karplus83}
125 < \@writefile{lof}{\contentsline {figure}{\numberline {13}{\ignorespaces Crystal structure of an ice 0 lattice shown from the (001) face.}}{10}}
126 < \newlabel{weirdice}{{13}{10}}
127 < \@writefile{lof}{\contentsline {figure}{\numberline {14}{\ignorespaces Simple unit cell for constructing ice 0. In this cell, $c$ is equal to $0.4714\times a$, and a typical value for $a$ is 8.25 \r A.}}{10}}
128 < \newlabel{unitcell}{{14}{10}}
125 > \@writefile{lof}{\contentsline {figure}{\numberline {12}{\ignorespaces Crystal structure of an ice 0 lattice shown from the (001) face.}}{10}}
126 > \newlabel{weirdice}{{12}{10}}
127 > \@writefile{lof}{\contentsline {figure}{\numberline {13}{\ignorespaces Simple unit cell for constructing ice 0. In this cell, $c$ is equal to $0.4714\times a$, and a typical value for $a$ is 8.25 \r A.}}{10}}
128 > \newlabel{unitcell}{{13}{10}}
129 > \@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusions}{10}}
130   \bibdata{nptSSD}
131   \bibcite{Jorgensen83}{{1}{1983}{{Jorgensen et~al.}}{{Jorgensen, Chandrasekhar, Madura, Impey, and Klein}}}
132   \bibcite{Berendsen87}{{2}{1987}{{Berendsen et~al.}}{{Berendsen, Grigera, and Straatsma}}}
# Line 161 | Line 160
160   \bibcite{Karplus83}{{30}{1983}{{Brooks et~al.}}{{Brooks, Bruccoleri, Olafson, States, Swaminathan, and Karplus}}}
161   \global \chardef \firstnote@num30\relax
162   \newlabel{LastPage}{{}{10}}
164 \@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusions}{11}}
163   \@writefile{toc}{\contentsline {section}{\numberline {V}Acknowledgments}{11}}
164   \@writefile{toc}{\contentsline {section}{References}{11}}
165   \newlabel{LastBibItem}{{30}{11}}

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