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\begin{document} |
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%\title{Pairwise Alternatives to the Ewald Sum: Applications |
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%and Extension to Point Multipoles} |
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%\author{Christopher J. Fennell and J. Daniel Gezelter\footnote{Corresponding author. \ Electronic mail: gezelter@nd.edu} \\ |
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%Department of Chemistry and Biochemistry\\ |
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%University of Notre Dame\\ |
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%Notre Dame, Indiana 46556} |
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%\date{\today} |
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%\maketitle |
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%\begin{abstract} |
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%\end{abstract} |
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%\newpage |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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% BODY OF TEXT |
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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%\section{Introduction} |
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We appreciate the critical comments presented by the reviewer; |
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however, many of his concerns appear to by founded upon misconceptions |
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and misunderstanding of the content of the work. Thus, we are taking |
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this rejection as an opportunity to clarify statements within so that |
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other readers do not draw similarly mistaken conclusions. We outline |
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below the refinements, as well as provide responses to the points of |
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concern made by the reviewer. Despite the overly critical stance of |
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the reviewer, we do believe this work is of interest and utility to |
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the audience of the Journal of Chemical Physics, and request that it |
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be reconsidered for publication. |
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\bigskip |
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{\bf \Large{Manuscript Alterations and Responses}} |
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\bigskip |
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\begin{figure} |
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\centering |
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\includegraphics[width=4in]{./erfcPlot.pdf} |
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\caption{The modulating complimentary error function used in the |
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real-space portion of the Ewald summation.} |
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\label{fig:erfcPlot} |
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\end{figure} |
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|
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\begin{figure} |
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\centering |
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\includegraphics[width=4in]{./ewaldDielectric.pdf} |
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\caption{The dielectric constant of the SPC water model using the Ewald |
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summation as a function of ({\it left}) the Ewald coefficient |
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($\kappa$) and ({\it right}) the $k$-Space grid detail. All |
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calculations were performed with a 216 water molecule system using a |
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fixed cutoff radius of 9 \AA\ at 300 K.} |
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\label{fig:ewaldDielectric} |
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\end{figure} |
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|
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We would like to close by reiterating the core point of this work as |
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seen from high overhead. The Ewald sum is a powerful mathematical |
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technique that allows us to treat the conditionally convergent |
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electrostatic summation as a sum in both real- and reciprocal-space in |
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a computationally feasible manner. This treatment is not without |
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consequences in that its application often results on the reliance on |
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the periodic nature of the reciprocal-space portion. The work of Wolf |
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{\it et al.},\cite{Wolf99} as well as our previous publication and |
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others,\cite{Zahn02,Kast03,Fennell06} outline a procedure for |
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obtaining converged results only with the real-space portion of the |
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sum. This recipe involves two key points: 1) neutralization of the |
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cutoff spheres and 2) damping to accelerate convergence. The point of |
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this manuscript is to test the abilities and limitations of this |
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approach, as well as to provide recommended conditions and parameters. |
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We find it unfortunate that the reviewer has chosen to assume an |
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opinionated stance that focuses on and exaggerates the limitations of |
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this technique. We hope that the clarifications provided both here |
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and in the manuscript help others realize the utility of this |
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approach. |
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\bibliographystyle{achemso} |
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\bibliography{response} |
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\end{document} |
