1 |
gezelter |
818 |
\title{{\sc oopse}: An Open Source Object-Oriented Parallel Simulation |
2 |
|
|
Engine for Molecular Dynamics} |
3 |
mmeineke |
714 |
|
4 |
gezelter |
818 |
\author{Matthew A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher J. Fennell and J. Daniel Gezelter\\ |
5 |
|
|
Department of Chemistry and Biochemistry\\ |
6 |
|
|
University of Notre Dame\\ |
7 |
|
|
Notre Dame, Indiana 46556} |
8 |
mmeineke |
714 |
|
9 |
|
|
\date{\today} |
10 |
gezelter |
818 |
\maketitle |
11 |
mmeineke |
714 |
|
12 |
|
|
\begin{abstract} |
13 |
gezelter |
818 |
We detail the capabilities of a new open-source parallel simulation |
14 |
|
|
package ({\sc oopse}) that can perform molecular dynamics simulations |
15 |
|
|
on atom types that are missing from other popular packages. In |
16 |
|
|
particular, {\sc oopse} is capable of performing orientational |
17 |
|
|
dynamics on dipolar systems, and it can handle simulations of metallic |
18 |
|
|
systems using the embedded atom method ({\sc eam}). |
19 |
mmeineke |
714 |
\end{abstract} |
20 |
|
|
|
21 |
gezelter |
818 |
\newpage |