| 245 |
|
simulation. |
| 246 |
|
|
| 247 |
|
\begin{figure} |
| 248 |
< |
\includegraphics[width=\linewidth]{hullSample} |
| 248 |
> |
\includegraphics[width=\linewidth]{solvatedNano} |
| 249 |
|
\caption{The external temperature and pressure bath interacts only |
| 250 |
|
with those atoms on the convex hull (grey surface). The hull is |
| 251 |
|
computed dynamically at each time step, and molecules can move |
| 549 |
|
geometries which include large volumes of empty space. |
| 550 |
|
|
| 551 |
|
\begin{figure} |
| 552 |
< |
\includegraphics[width=\linewidth]{flytest2} |
| 552 |
> |
\includegraphics[width=\linewidth]{coneOfShame} |
| 553 |
|
\caption{At low pressures, the liquid is in equilibrium with the vapor |
| 554 |
|
phase, and isolated molecules can detach from the liquid droplet. |
| 555 |
|
This is expected behavior, but the volume of the convex hull |
| 752 |
|
time was provided by the Center for Research Computing (CRC) at the |
| 753 |
|
University of Notre Dame. |
| 754 |
|
|
| 755 |
+ |
Molecular graphics images were produced using the UCSF Chimera package from |
| 756 |
+ |
the Resource for Biocomputing, Visualization, and Informatics at the |
| 757 |
+ |
University of California, San Francisco (supported by NIH P41 RR001081). |
| 758 |
|
\newpage |
| 759 |
|
|
| 760 |
|
\bibliography{langevinHull} |
