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Revision 743 by chrisfen, Wed Sep 3 21:36:09 2003 UTC vs.
Revision 757 by chrisfen, Wed Sep 10 15:38:43 2003 UTC

# Line 14 | Line 14
14   \@writefile{toc}{\contentsline {section}{\numberline {I}Introduction}{1}}
15   \citation{Ichiye96}
16   \citation{Ichiye99}
17 + \citation{Darden99}
18   \citation{Ichiye96}
19   \citation{Ichiye99}
20   \citation{Ichiye96b}
# Line 34 | Line 35
35   \@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Average density of SSD water at increasing temperatures starting from ice $I_h$ lattice.}}{3}}
36   \newlabel{dense1}{{2}{3}}
37   \@writefile{toc}{\contentsline {section}{\numberline {III}Results and discussion}{3}}
37 \@writefile{toc}{\contentsline {subsection}{\numberline {A}Density Behavior}{3}}
38   \citation{Jorgensen98b}
39   \citation{Jorgensen98b}
40   \citation{Clancy94}
# Line 64 | Line 64
64   \citation{Mills73}
65   \@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}}
66   \newlabel{dense2}{{3}{4}}
67 + \@writefile{toc}{\contentsline {subsection}{\numberline {A}Density Behavior}{4}}
68   \@writefile{toc}{\contentsline {subsection}{\numberline {B}Transport Behavior}{4}}
69   \@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}}
70   \newlabel{diffuse}{{4}{5}}
# Line 80 | Line 81
81   \citation{Soper86}
82   \citation{Head-Gordon00_1}
83   \citation{isosurface}
83 \@writefile{toc}{\contentsline {subsection}{\numberline {D}Adjusted Potentials: SSD/E and SSD/RF}{6}}
84   \@writefile{lot}{\contentsline {table}{\numberline {I}{\ignorespaces Parameters for the original and adjusted models}}{6}}
85   \newlabel{params}{{I}{6}}
86 + \@writefile{toc}{\contentsline {subsection}{\numberline {D}Adjusted Potentials: SSD/E and SSD/RF}{6}}
87   \citation{Sprik91}
88   \citation{Kusalik02}
89   \citation{Badyal00}
90   \citation{Barriol64}
91 + \@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}}
92 + \newlabel{grcompare}{{7}{7}}
93 + \@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}}
94 + \newlabel{isosurface}{{8}{7}}
95   \citation{Jorgensen98b}
96   \citation{Jorgensen98b}
97   \citation{Clancy94}
# Line 95 | Line 100
100   \citation{Jorgensen98b}
101   \citation{Clancy94}
102   \citation{CRC80}
98 \@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}}
99 \newlabel{grcompare}{{7}{7}}
100 \@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}}
101 \newlabel{isosurface}{{8}{7}}
103   \citation{Jorgensen98b}
104   \citation{Jorgensen98b}
105   \citation{Clancy94}
# Line 129 | Line 130
130   \newlabel{weirdice}{{13}{10}}
131   \@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}}
132   \newlabel{unitcell}{{14}{10}}
132 \@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusions}{10}}
133   \bibdata{nptSSD}
134   \bibcite{Jorgensen83}{{1}{1983}{{Jorgensen et~al.}}{{Jorgensen, Chandrasekhar, Madura, Impey, and Klein}}}
135   \bibcite{Berendsen87}{{2}{1987}{{Berendsen et~al.}}{{Berendsen, Grigera, and Straatsma}}}
# Line 139 | Line 139
139   \bibcite{Bratko85}{{6}{1985}{{Bratko et~al.}}{{Bratko, Blum, and Luzar}}}
140   \bibcite{Bratko95}{{7}{1995}{{Blum et~al.}}{{Blum, Vericat, and Bratko}}}
141   \bibcite{Ichiye99}{{8}{1999}{{Chandra and Ichiye}}{{}}}
142 < \bibcite{Ichiye96b}{{9}{1996{}}{{Liu and Ichiye}}{{}}}
143 < \bibcite{AllenTildesley}{{10}{1987}{{Allen and Tildesley}}{{}}}
144 < \bibcite{Berendsen98}{{11}{1998}{{van~der Spoel et~al.}}{{van~der Spoel, van Maaren, and Berendsen}}}
145 < \bibcite{Hoover85}{{12}{1985}{{Hoover}}{{}}}
146 < \bibcite{Hoover86}{{13}{1986}{{Hoover}}{{}}}
147 < \bibcite{Dullweber1997}{{14}{1997}{{Dullweber et~al.}}{{Dullweber, Leimkuhler, and McLachlan}}}
148 < \bibcite{Laird97}{{15}{1997}{{Kol et~al.}}{{Kol, Laird, and Leimkuhler}}}
149 < \bibcite{Bernal33}{{16}{1933}{{Bernal and Fowler}}{{}}}
150 < \bibcite{Rahman72}{{17}{1972}{{Rahman and Stillinger}}{{}}}
151 < \bibcite{Jorgensen98b}{{18}{1998}{{Jorgensen and Jenson}}{{}}}
152 < \bibcite{Clancy94}{{19}{1994}{{B\'{a}ez and Clancy}}{{}}}
153 < \bibcite{CRC80}{{20}{1980}{{Weast}}{{}}}
154 < \bibcite{Gillen72}{{21}{1972}{{Gillen et~al.}}{{Gillen, Douglas, and Hoch}}}
155 < \bibcite{Mills73}{{22}{1973}{{Mills}}{{}}}
156 < \bibcite{Head-Gordon00_1}{{23}{2000}{{Hura et~al.}}{{Hura, Sorenson, Glaeser, and Head-Gordon}}}
157 < \bibcite{Soper86}{{24}{1986}{{Soper and Phillips}}{{}}}
158 < \bibcite{Sprik91}{{25}{1991}{{Sprik}}{{}}}
159 < \bibcite{Kusalik02}{{26}{2002}{{Gubskaya and Kusalik}}{{}}}
160 < \bibcite{Badyal00}{{27}{2000}{{Badyal et~al.}}{{Badyal, Saboungi, Price, Shastri, Haeffner, and Soper}}}
161 < \bibcite{Barriol64}{{28}{1964}{{Barriol and Weisbecker}}{{}}}
162 < \bibcite{Karplus83}{{29}{1983}{{Brooks et~al.}}{{Brooks, Bruccoleri, Olafson, States, Swaminathan, and Karplus}}}
163 < \global \chardef \firstnote@num29\relax
142 > \bibcite{Darden99}{{9}{1999}{{Sagui and Darden}}{{}}}
143 > \bibcite{Ichiye96b}{{10}{1996{}}{{Liu and Ichiye}}{{}}}
144 > \bibcite{AllenTildesley}{{11}{1987}{{Allen and Tildesley}}{{}}}
145 > \bibcite{Berendsen98}{{12}{1998}{{van~der Spoel et~al.}}{{van~der Spoel, van Maaren, and Berendsen}}}
146 > \bibcite{Hoover85}{{13}{1985}{{Hoover}}{{}}}
147 > \bibcite{Hoover86}{{14}{1986}{{Hoover}}{{}}}
148 > \bibcite{Dullweber1997}{{15}{1997}{{Dullweber et~al.}}{{Dullweber, Leimkuhler, and McLachlan}}}
149 > \bibcite{Laird97}{{16}{1997}{{Kol et~al.}}{{Kol, Laird, and Leimkuhler}}}
150 > \bibcite{Bernal33}{{17}{1933}{{Bernal and Fowler}}{{}}}
151 > \bibcite{Rahman72}{{18}{1972}{{Rahman and Stillinger}}{{}}}
152 > \bibcite{Jorgensen98b}{{19}{1998}{{Jorgensen and Jenson}}{{}}}
153 > \bibcite{Clancy94}{{20}{1994}{{B\'{a}ez and Clancy}}{{}}}
154 > \bibcite{CRC80}{{21}{1980}{{Weast}}{{}}}
155 > \bibcite{Gillen72}{{22}{1972}{{Gillen et~al.}}{{Gillen, Douglas, and Hoch}}}
156 > \bibcite{Mills73}{{23}{1973}{{Mills}}{{}}}
157 > \bibcite{Head-Gordon00_1}{{24}{2000}{{Hura et~al.}}{{Hura, Sorenson, Glaeser, and Head-Gordon}}}
158 > \bibcite{Soper86}{{25}{1986}{{Soper and Phillips}}{{}}}
159 > \bibcite{Sprik91}{{26}{1991}{{Sprik}}{{}}}
160 > \bibcite{Kusalik02}{{27}{2002}{{Gubskaya and Kusalik}}{{}}}
161 > \bibcite{Badyal00}{{28}{2000}{{Badyal et~al.}}{{Badyal, Saboungi, Price, Shastri, Haeffner, and Soper}}}
162 > \bibcite{Barriol64}{{29}{1964}{{Barriol and Weisbecker}}{{}}}
163 > \bibcite{Karplus83}{{30}{1983}{{Brooks et~al.}}{{Brooks, Bruccoleri, Olafson, States, Swaminathan, and Karplus}}}
164 > \global \chardef \firstnote@num30\relax
165   \newlabel{LastPage}{{}{10}}
166 + \@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusions}{11}}
167   \@writefile{toc}{\contentsline {section}{\numberline {V}Acknowledgments}{11}}
168   \@writefile{toc}{\contentsline {section}{References}{11}}
169 < \newlabel{LastBibItem}{{29}{11}}
169 > \newlabel{LastBibItem}{{30}{11}}

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