| 492 |
|
|
| 493 |
|
In the interest of computational efficiency, the default solvent used |
| 494 |
|
by {\sc oopse} is the extended Soft Sticky Dipole (SSD/E) water |
| 495 |
< |
model.\cite{Gezelter04} The original SSD was developed by Ichiye |
| 495 |
> |
model.\cite{fennell04} The original SSD was developed by Ichiye |
| 496 |
|
\emph{et al.}\cite{liu96:new_model} as a modified form of the hard-sphere |
| 497 |
|
water model proposed by Bratko, Blum, and |
| 498 |
|
Luzar.\cite{Bratko85,Bratko95} It consists of a single point dipole |
| 566 |
|
|
| 567 |
|
Recent constant pressure simulations revealed issues in the original |
| 568 |
|
SSD model that led to lower than expected densities at all target |
| 569 |
< |
pressures.\cite{Ichiye03,Gezelter04} The default model in {\sc oopse} |
| 569 |
> |
pressures.\cite{Ichiye03,fennell04} The default model in {\sc oopse} |
| 570 |
|
is therefore SSD/E, a density corrected derivative of SSD that |
| 571 |
|
exhibits improved liquid structure and transport behavior. If the use |
| 572 |
|
of a reaction field long-range interaction correction is desired, it |
| 575 |
|
\texttt{.bass} file as illustrated in the scheme below. A table of the |
| 576 |
|
parameter values and the drawbacks and benefits of the different |
| 577 |
|
density corrected SSD models can be found in |
| 578 |
< |
reference~\cite{Gezelter04}. |
| 578 |
> |
reference~\cite{fennell04}. |
| 579 |
|
|
| 580 |
|
\begin{lstlisting}[float,caption={[A simulation of {\sc ssd} water]A portion of a \texttt{.bass} file showing a simulation including {\sc ssd} water.},label={sch:ssd}] |
| 581 |
|
|
| 1984 |
|
can be found in Table~\ref{oopseTb:gofrs} |
| 1985 |
|
|
| 1986 |
|
\begin{table} |
| 1987 |
< |
\caption[The list of pair correlations in \texttt{staticProps}]{THE DIFFERENT PAIR CORRELATIONS IN \texttt{staticProps}} |
| 1987 |
> |
\caption{THE DIFFERENT PAIR CORRELATIONS IN \texttt{staticProps}} |
| 1988 |
|
\label{oopseTb:gofrs} |
| 1989 |
|
\begin{center} |
| 1990 |
|
\begin{tabular}{|l|c|c|} |
