--- trunk/electrostaticMethodsPaper/electrostaticMethods.tex 2006/04/26 17:41:25 2742 +++ trunk/electrostaticMethodsPaper/electrostaticMethods.tex 2006/05/02 13:11:41 2744 @@ -28,13 +28,14 @@ \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 in molecular simulations} +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} \\ @@ -59,7 +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 @@ -207,13 +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}