trunk/multipoleSFPaper/response.tex

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\begin{document}

%\title{Pairwise Alternatives to the Ewald Sum: Applications
%and Extension to Point Multipoles}

%\author{Christopher J. Fennell and J. Daniel Gezelter\footnote{Corresponding author. \ Electronic mail: gezelter@nd.edu} \\
%Department of Chemistry and Biochemistry\\ 
%University of Notre Dame\\
%Notre Dame, Indiana 46556}

%\date{\today}

%\maketitle
%\doublespacing

%\begin{abstract}
%\end{abstract}

%\newpage

%\narrowtext 

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%                              BODY OF TEXT
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%\section{Introduction}

We appreciate the critical comments presented by the reviewer;
however, many of his concerns appear to by founded upon misconceptions
and misunderstanding of the content of the work.  Thus, we are taking
this rejection as an opportunity to clarify statements within so that
other readers do not draw similarly mistaken conclusions.  We outline
below the refinements, as well as provide responses to the points of
concern made by the reviewer.  Despite the overly critical stance of
the reviewer, we do believe this work is of interest and utility to
the audience of the Journal of Chemical Physics, and request that it
be reconsidered for publication.

\bigskip
{\bf \Large{Manuscript Alterations and Responses}}
\bigskip

\begin{figure}
\centering
\includegraphics[width=4in]{./erfcPlot.pdf}
\caption{The modulating complimentary error function used in the 
real-space portion of the Ewald summation.}
\label{fig:erfcPlot}
\end{figure}

\begin{figure}
\centering
\includegraphics[width=4in]{./ewaldDielectric.pdf}
\caption{The dielectric constant of the SPC water model using the Ewald
summation as a function of ({\it left}) the Ewald coefficient
($\kappa$) and ({\it right}) the $k$-Space grid detail.  All
calculations were performed with a 216 water molecule system using a
fixed cutoff radius of 9 \AA\ at 300 K.}
\label{fig:ewaldDielectric}
\end{figure}

We would like to close by reiterating the core point of this work as
seen from high overhead.  The Ewald sum is a powerful mathematical
technique that allows us to treat the conditionally convergent
electrostatic summation as a sum in both real- and reciprocal-space in
a computationally feasible manner.  This treatment is not without
consequences in that its application often results on the reliance on
the periodic nature of the reciprocal-space portion.  The work of Wolf
{\it et al.},\cite{Wolf99} as well as our previous publication and
others,\cite{Zahn02,Kast03,Fennell06} outline a procedure for
obtaining converged results only with the real-space portion of the
sum.  This recipe involves two key points: 1) neutralization of the
cutoff spheres and 2) damping to accelerate convergence.  The point of
this manuscript is to test the abilities and limitations of this
approach, as well as to provide recommended conditions and parameters.
We find it unfortunate that the reviewer has chosen to assume an
opinionated stance that focuses on and exaggerates the limitations of
this technique.  We hope that the clarifications provided both here
and in the manuscript help others realize the utility of this
approach.

\bibliographystyle{achemso}
\bibliography{response}


\end{document}
Revision:	3082
Committed:	Mon Dec 11 15:07:25 2006 UTC (18 years, 8 months ago) by chrisfen
Content type:	application/x-tex
File size:	4187 byte(s)
Log Message:	added figs and response start
#	User	Rev	Content
1	chrisfen	3082	%\documentclass[prb,aps,twocolumn,tabularx]{revtex4}
2			\documentclass[11pt]{article}
3			\usepackage{tabls}
4			%\usepackage{endfloat}
5			\usepackage[tbtags]{amsmath}
6			\usepackage{amsmath,bm}
7			\usepackage{amssymb}
8			\usepackage{mathrsfs}
9			\usepackage{setspace}
10			\usepackage{tabularx}
11			\usepackage{graphicx}
12			\usepackage{booktabs}
13			\usepackage{colortbl}
14			\usepackage[ref]{overcite}
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17			\oddsidemargin 0.0cm \evensidemargin 0.0cm
18			\topmargin -21pt \headsep 10pt
19			\textheight 9.0in \textwidth 6.5in
20			\brokenpenalty=10000
21			\renewcommand{\baselinestretch}{1.2}
22			\renewcommand\citemid{\ } % no comma in optional reference note
23			%\AtBeginDelayedFloats{\renewcommand{\baselinestretch}{2}} %doublespace captions
24			%\let\Caption\caption
25			%\renewcommand\caption[1]{%
26			% \Caption[#1]{}%
27			%}
28			%\setlength{\abovecaptionskip}{1.2in}
29			%\setlength{\belowcaptionskip}{1.2in}
30
31			\begin{document}
32
33			%\title{Pairwise Alternatives to the Ewald Sum: Applications
34			%and Extension to Point Multipoles}
35
36			%\author{Christopher J. Fennell and J. Daniel Gezelter\footnote{Corresponding author. \ Electronic mail: gezelter@nd.edu} \\
37			%Department of Chemistry and Biochemistry\\
38			%University of Notre Dame\\
39			%Notre Dame, Indiana 46556}
40
41			%\date{\today}
42
43			%\maketitle
44			%\doublespacing
45
46			%\begin{abstract}
47			%\end{abstract}
48
49			%\newpage
50
51			%\narrowtext
52
53			%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
54			% BODY OF TEXT
55			%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
56
57			%\section{Introduction}
58
59			We appreciate the critical comments presented by the reviewer;
60			however, many of his concerns appear to by founded upon misconceptions
61			and misunderstanding of the content of the work. Thus, we are taking
62			this rejection as an opportunity to clarify statements within so that
63			other readers do not draw similarly mistaken conclusions. We outline
64			below the refinements, as well as provide responses to the points of
65			concern made by the reviewer. Despite the overly critical stance of
66			the reviewer, we do believe this work is of interest and utility to
67			the audience of the Journal of Chemical Physics, and request that it
68			be reconsidered for publication.
69
70			\bigskip
71			{\bf \Large{Manuscript Alterations and Responses}}
72			\bigskip
73
74			\begin{figure}
75			\centering
76			\includegraphics[width=4in]{./erfcPlot.pdf}
77			\caption{The modulating complimentary error function used in the
78			real-space portion of the Ewald summation.}
79			\label{fig:erfcPlot}
80			\end{figure}
81
82			\begin{figure}
83			\centering
84			\includegraphics[width=4in]{./ewaldDielectric.pdf}
85			\caption{The dielectric constant of the SPC water model using the Ewald
86			summation as a function of ({\it left}) the Ewald coefficient
87			($\kappa$) and ({\it right}) the $k$-Space grid detail. All
88			calculations were performed with a 216 water molecule system using a
89			fixed cutoff radius of 9 \AA\ at 300 K.}
90			\label{fig:ewaldDielectric}
91			\end{figure}
92
93			We would like to close by reiterating the core point of this work as
94			seen from high overhead. The Ewald sum is a powerful mathematical
95			technique that allows us to treat the conditionally convergent
96			electrostatic summation as a sum in both real- and reciprocal-space in
97			a computationally feasible manner. This treatment is not without
98			consequences in that its application often results on the reliance on
99			the periodic nature of the reciprocal-space portion. The work of Wolf
100			{\it et al.},\cite{Wolf99} as well as our previous publication and
101			others,\cite{Zahn02,Kast03,Fennell06} outline a procedure for
102			obtaining converged results only with the real-space portion of the
103			sum. This recipe involves two key points: 1) neutralization of the
104			cutoff spheres and 2) damping to accelerate convergence. The point of
105			this manuscript is to test the abilities and limitations of this
106			approach, as well as to provide recommended conditions and parameters.
107			We find it unfortunate that the reviewer has chosen to assume an
108			opinionated stance that focuses on and exaggerates the limitations of
109			this technique. We hope that the clarifications provided both here
110			and in the manuscript help others realize the utility of this
111			approach.
112
113			\bibliographystyle{achemso}
114			\bibliography{response}
115
116
117			\end{document}