--- trunk/electrostaticMethodsPaper/electrostaticMethods.tex 2006/03/20 13:31:52 2640 +++ trunk/electrostaticMethodsPaper/electrostaticMethods.tex 2006/03/20 15:43:13 2641 @@ -661,17 +661,17 @@ snapshots were taken at regular intervals from higher Generation of the system configurations was dependent on the system type. For the solid and liquid water configurations, configuration snapshots were taken at regular intervals from higher temperature 1000 -SPC/E water molecule trajectories and each equilibrated individually. -The solid and liquid NaCl systems consisted of 500 Na+ and 500 Cl- -ions and were selected and equilibrated in the same fashion as the -water systems. For the low and high ionic strength NaCl solutions, 4 -and 40 ions were first solvated in a 1000 water molecule boxes -respectively. Ion and water positions were then randomly swapped, and -the resulting configurations were again equilibrated individually. -Finally, for the Argon/Water "charge void" systems, the identities of -all the SPC/E waters within 6 \AA\ of the center of the equilibrated -water configurations were converted to argon -(Fig. \ref{fig:argonSlice}). +SPC/E water molecule trajectories and each equilibrated +individually.\cite{Berendsen87} The solid and liquid NaCl systems +consisted of 500 Na+ and 500 Cl- ions and were selected and +equilibrated in the same fashion as the water systems. For the low +and high ionic strength NaCl solutions, 4 and 40 ions were first +solvated in a 1000 water molecule boxes respectively. Ion and water +positions were then randomly swapped, and the resulting configurations +were again equilibrated individually. Finally, for the Argon/Water +"charge void" systems, the identities of all the SPC/E waters within 6 +\AA\ of the center of the equilibrated water configurations were +converted to argon (Fig. \ref{fig:argonSlice}). \begin{figure} \centering @@ -726,12 +726,13 @@ realistic results using an unmodified cutoff. This is In this figure, it is apparent that it is unreasonable to expect realistic results using an unmodified cutoff. This is not all that -surprising since this results in large energy fluctuations as atoms -move in and out of the cutoff radius. These fluctuations can be -alleviated to some degree by using group based cutoffs with a -switching function.\cite{Steinbach94} The Group Switch Cutoff row -doesn't show a significant improvement in this plot because the salt -and salt solution systems contain non-neutral groups, see the +surprising since this results in large energy fluctuations as atoms or +molecules move in and out of the cutoff radius.\cite{Rahman71,Adams79} +These fluctuations can be alleviated to some degree by using group +based cutoffs with a switching +function.\cite{Adams79,Steinbach94,Leach01} The Group Switch Cutoff +row doesn't show a significant improvement in this plot because the +salt and salt solution systems contain non-neutral groups, see the accompanying supporting information for a comparison where all groups are neutral.