--- trunk/electrostaticMethodsPaper/electrostaticMethods.tex	2006/04/26 14:20:17	2740
+++ trunk/electrostaticMethodsPaper/electrostaticMethods.tex	2006/05/02 13:11:41	2744
@@ -1,7 +1,7 @@
 %\documentclass[prb,aps,twocolumn,tabularx]{revtex4}
 %\documentclass[aps,prb,preprint]{revtex4}
-\documentclass[10pt]{article}
-%\usepackage{endfloat}
+\documentclass[11pt]{article}
+\usepackage{endfloat}
 \usepackage{amsmath,bm}
 \usepackage{amssymb}
 \usepackage{epsf}
@@ -20,14 +20,22 @@
 \topmargin -21pt \headsep 10pt
 \textheight 9.0in \textwidth 6.5in
 \brokenpenalty=10000
-\renewcommand{\baselinestretch}{1.2}
+%\renewcommand{\baselinestretch}{1.2}
+\renewcommand{\baselinestretch}{2}
 \renewcommand\citemid{\ } % no comma in optional reference note
+\AtBeginDelayedFloats{\renewcommand{\baselinestretch}{2}} %doublespace captions
+\let\Caption\caption
+\renewcommand\caption[1]{%
+	\Caption[#1]{}%
+}
+\setlength{\abovecaptionskip}{1.2in}
+\setlength{\belowcaptionskip}{1.2in}
 
 \begin{document}
 
 \title{Is the Ewald summation still necessary? \\
-Pairwise alternatives to the accepted standard for \\
-long-range electrostatics}
+Pairwise alternatives to the accepted standard \\
+for long-range electrostatics}
 
 \author{Christopher J. Fennell and J. Daniel Gezelter\footnote{Corresponding author. \ Electronic mail:
 gezelter@nd.edu} \\
@@ -52,7 +60,7 @@ to see how well they reproduce the energetics and dyna
 techniques.  Comparisons were performed with this and other pairwise
 methods against the smooth particle mesh Ewald ({\sc spme}) summation
 to see how well they reproduce the energetics and dynamics of a
-variety of simulation types.
+variety of molecular simulations.
 \end{abstract}
 
 \newpage
@@ -200,13 +208,14 @@ can prove problematic.  The Ewald sum has been reformu
 conditions. However, in certain systems, such as vapor-liquid
 interfaces and membranes, the intrinsic three-dimensional periodicity
 can prove problematic.  The Ewald sum has been reformulated to handle
-2D systems,\cite{Parry75,Parry76,Heyes77,deLeeuw79,Rhee89}, but the
-new methods are computationally expensive.\cite{Spohr97,Yeh99} More
+2-D systems,\cite{Parry75,Parry76,Heyes77,deLeeuw79,Rhee89} but these
+methods are computationally expensive.\cite{Spohr97,Yeh99} More
 recently, there have been several successful efforts toward reducing
-the computational cost of 2D lattice summations, often enabling the
-use of the mentioned
-optimizations.\cite{Yeh99,Kawata01,Arnold02,deJoannis02,Brodka04}
+the computational cost of 2-D lattice
+summations,\cite{Yeh99,Kawata01,Arnold02,deJoannis02,Brodka04}
+bringing them more in line with the cost of the full 3-D summation.
 
+ 
 Several studies have recognized that the inherent periodicity in the
 Ewald sum can also have an effect on three-dimensional
 systems.\cite{Roberts94,Roberts95,Luty96,Hunenberger99a,Hunenberger99b,Weber00}
@@ -531,7 +540,7 @@ Fig. \ref{fig:linearFit}.
 
 \begin{figure}
 \centering
-\includegraphics[width = 3.25in]{./dualLinear.pdf}
+\includegraphics[width = \linewidth]{./dualLinear.pdf}
 \caption{Example least squares regressions of the configuration energy
 differences for SPC/E water systems. The upper plot shows a data set
 with a poor correlation coefficient ($R^2$), while the lower plot
@@ -546,9 +555,9 @@ Results and discussion for the individual analysis of 
 differences.
 
 Results and discussion for the individual analysis of each of the
-system types appear in the supporting information, while the
-cumulative results over all the investigated systems appears below in
-section \ref{sec:EnergyResults}.
+system types appear in the supporting information,\cite{EPAPSdeposit}
+while the cumulative results over all the investigated systems appears
+below in section \ref{sec:EnergyResults}.
 
 \subsection{Molecular Dynamics and the Force and Torque Vectors}\label{sec:MDMethods}
 We evaluated the pairwise methods (outlined in section
@@ -717,7 +726,7 @@ figure \ref{fig:delE}.
 
 \begin{figure}
 \centering
-\includegraphics[width=3.25in]{./delEplot.pdf}
+\includegraphics[width=5.5in]{./delEplot.pdf}
 \caption{Statistical analysis of the quality of configurational energy
 differences for a given electrostatic method compared with the
 reference Ewald sum.  Results with a value equal to 1 (dashed line)
@@ -744,7 +753,7 @@ readers can consult the accompanying supporting inform
 significant improvement using the group-switched cutoff because the
 salt and salt solution systems contain non-neutral groups.  Interested
 readers can consult the accompanying supporting information for a
-comparison where all groups are neutral.
+comparison where all groups are neutral.\cite{EPAPSdeposit}
 
 For the {\sc sp} method, inclusion of electrostatic damping improves
 the agreement with Ewald, and using an $\alpha$ of 0.2 \AA $^{-1}$
@@ -777,7 +786,7 @@ accumulation of the statistics from all of the system 
 
 \begin{figure}
 \centering
-\includegraphics[width=3.25in]{./frcMagplot.pdf}
+\includegraphics[width=5.5in]{./frcMagplot.pdf}
 \caption{Statistical analysis of the quality of the force vector 
 magnitudes for a given electrostatic method compared with the
 reference Ewald sum.  Results with a value equal to 1 (dashed line)
@@ -816,7 +825,7 @@ performs more favorably.
 
 \begin{figure}
 \centering
-\includegraphics[width=3.25in]{./trqMagplot.pdf}
+\includegraphics[width=5.5in]{./trqMagplot.pdf}
 \caption{Statistical analysis of the quality of the torque vector 
 magnitudes for a given electrostatic method compared with the
 reference Ewald sum.  Results with a value equal to 1 (dashed line)
@@ -856,7 +865,7 @@ distributions of the combined set over all system type
 
 \begin{figure}
 \centering
-\includegraphics[width=3.25in]{./frcTrqAngplot.pdf}
+\includegraphics[width=5.5in]{./frcTrqAngplot.pdf}
 \caption{Statistical analysis of the width of the angular distribution
 that the force and torque vectors from a given electrostatic method
 make with their counterparts obtained using the reference Ewald sum.
@@ -892,7 +901,7 @@ charged bodies, and this observation is investigated f
 particles in all seven systems, while torque vectors are only
 available for neutral molecular groups.  Damping is more beneficial to
 charged bodies, and this observation is investigated further in the
-accompanying supporting information.
+accompanying supporting information.\cite{EPAPSdeposit}
 
 Although not discussed previously, group based cutoffs can be applied
 to both the {\sc sp} and {\sc sf} methods.  The group-based cutoffs
@@ -991,7 +1000,7 @@ low-frequency portion of the power spectrum.
 
 \begin{figure}
 \centering
-\includegraphics[width = 3.25in]{./vCorrPlot.pdf}
+\includegraphics[width = \linewidth]{./vCorrPlot.pdf}
 \caption{Velocity autocorrelation functions of NaCl crystals at 
 1000 K using {\sc spme}, {\sc sf} ($\alpha$ = 0.0, 0.1, \& 0.2), and {\sc
 sp} ($\alpha$ = 0.2). The inset is a magnification of the area around
@@ -1031,7 +1040,7 @@ noticeable effect on peak location or magnitude.
 
 \begin{figure}
 \centering
-\includegraphics[width = 3.25in]{./spectraSquare.pdf}
+\includegraphics[width = \linewidth]{./spectraSquare.pdf}
 \caption{Power spectra obtained from the velocity auto-correlation 
 functions of NaCl crystals at 1000 K while using {\sc spme}, {\sc sf}
 ($\alpha$ = 0, 0.1, \& 0.2), and {\sc sp} ($\alpha$ = 0.2).  The inset
@@ -1070,7 +1079,7 @@ cutoff distance.
 
 \begin{figure}
 \centering
-\includegraphics[width = 3.25in]{./increasedDamping.pdf}
+\includegraphics[width = \linewidth]{./increasedDamping.pdf}
 \caption{Effect of damping on the two lowest-frequency phonon modes in
 the NaCl crystal at 1000~K.  The undamped shifted force ({\sc sf})
 method is off by less than 10 cm$^{-1}$, and increasing the