--- trunk/ssdePaper/nptSSD.tex	2004/02/04 19:02:57	1018
+++ trunk/ssdePaper/nptSSD.tex	2004/02/04 20:19:21	1019
@@ -209,8 +209,10 @@ cubic switching function at a cutoff radius.  Under th
 
 Long-range dipole-dipole interactions were accounted for in this study
 by using either the reaction field method or by resorting to a simple
-cubic switching function at a cutoff radius.  Under the first method,
-the magnitude of the reaction field acting on dipole $i$ is
+cubic switching function at a cutoff radius.  The reaction field
+method was actually first used in Monte Carlo simulations of liquid
+water.\cite{Barker73} Under this method, the magnitude of the reaction
+field acting on dipole $i$ is
 \begin{equation}
 \mathcal{E}_{i} = \frac{2(\varepsilon_{s} - 1)}{2\varepsilon_{s} + 1}
 \frac{1}{r_{c}^{3}} \sum_{j\in{\mathcal{R}}} {\bf \mu}_{j} f(r_{ij})\  ,
@@ -891,7 +893,18 @@ respectively.
 radial location of the minima following the first solvation shell
 peak, and g$(r)$ is either g$_\text{OO}(r)$ or g$_\text{OH}(r)$ for
 calculation of the coordination number or hydrogen bonds per particle
-respectively.
+respectively. The number of hydrogen bonds stays relatively constant
+across all of the models, but the coordination numbers of SSD/E and
+SSD/RF show an improvement over SSD1. This improvement is primarily
+due to the widening of the first solvation shell peak, allowing the
+first minima to push outward. Comparing the coordination number with
+the number of hydrogen bonds can lead to more insight into the
+structural character of the liquid.  Because of the near identical
+values for SSD1, it appears to be a little too exclusive, in that all
+molecules in the first solvation shell are involved in forming ideal
+hydrogen bonds.  The differing numbers for the newly parameterized
+models indicate the allowance of more fluid configurations in addition
+to the formation of an acceptable number of ideal hydrogen bonds.
 
 The time constants for the self orientational autocorrelation function
 are also displayed in Table \ref{liquidproperties}. The dipolar
@@ -906,7 +919,12 @@ performed at the STP density for each of the respectiv
 vector can be calculated from an exponential fit in the long-time
 regime ($t > \tau_l^\mu$).\cite{Rothschild84} Calculation of these
 time constants were averaged from five detailed NVE simulations
-performed at the STP density for each of the respective models.
+performed at the STP density for each of the respective models. Again,
+SSD/E and SSD/RF show improved behavior over SSD1 both with and
+without an active reaction field. Numbers published from the original
+SSD dynamics studies appear closer to the experimental values, and we
+attribute this discrepancy to the implimentation of an Ewald sum
+versus a reaction field.
 
 \subsection{Additional Observations}
 
