--- trunk/electrostaticMethodsPaper/electrostaticMethods.tex 2006/04/26 15:22:09 2741 +++ trunk/electrostaticMethodsPaper/electrostaticMethods.tex 2006/04/26 17:41:25 2742 @@ -20,13 +20,20 @@ \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]{}% +} + \begin{document} \title{Is the Ewald summation still necessary? \\ -Pairwise alternatives to the accepted standard for \\ +Pairwise alternatives to the accepted standard for long-range electrostatics in molecular simulations} \author{Christopher J. Fennell and J. Daniel Gezelter\footnote{Corresponding author. \ Electronic mail: @@ -38,7 +45,7 @@ Notre Dame, Indiana 46556} \date{\today} \maketitle -\doublespacing +%\doublespacing \begin{abstract} We investigate pairwise electrostatic interaction methods and show @@ -546,9 +553,9 @@ 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 @@ -744,7 +751,7 @@ 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 $^{-1}$ @@ -892,7 +899,7 @@ 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