| 5 |
|
interactions is essential and is one of the most |
| 6 |
|
computationally-demanding tasks. The common molecular mechanics force |
| 7 |
|
fields represent atomic sites with full or partial charges protected |
| 8 |
< |
by Lennard-Jones (short range) interactions. This means that nearly |
| 8 |
> |
by repulsive Lennard-Jones interactions. This means that nearly |
| 9 |
|
every pair interaction involves a calculation of charge-charge forces. |
| 10 |
|
Coupled with relatively long-ranged $r^{-1}$ decay, the monopole |
| 11 |
|
interactions quickly become the most expensive part of molecular |
| 2197 |
|
\ref{fig:t5peThermo}. |
| 2198 |
|
\begin{figure} |
| 2199 |
|
\centering |
| 2200 |
< |
\includegraphics[width=5.5in]{./figures/t5peThermo.pdf} |
| 2200 |
> |
\includegraphics[width=4.5in]{./figures/t5peThermo.pdf} |
| 2201 |
|
\caption{Thermodynamic properties for TIP5P-E using the Ewald summation |
| 2202 |
|
and the {\sc sf} techniques along with the experimental values. Units |
| 2203 |
|
for the properties are kcal mol$^{-1}$ for $\Delta H_\textrm{vap}$, |
