| 3 |
|
|
| 4 |
|
The absence of modern software development practices has been a |
| 5 |
|
bottleneck limiting progress in the Scientific Computing |
| 6 |
< |
community\cite{Wilson2006}. In the last 20 years, a large number of |
| 6 |
> |
community. In the last 20 years, a large number of |
| 7 |
|
few MD packages\cite{Brooks1983, Vincent1995, Kale1999} were |
| 8 |
|
developed to solve common MD problems and perform robust simulations |
| 9 |
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. Most of these are commercial programs that are either poorly |
| 17 |
|
\begin{enumerate} |
| 18 |
|
\item {\sc OOPSE} performs Molecular Dynamics (MD) simulations on non-standard |
| 19 |
|
atom types (transition metals, point dipoles, sticky potentials, |
| 20 |
< |
Gay-Berne ellipsoids, or other "lumpy"atoms with orientational |
| 20 |
> |
Gay-Berne ellipsoids, or other "lumpy" atoms with orientational |
| 21 |
|
degrees of freedom), as well as rigid bodies. |
| 22 |
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\item {\sc OOPSE} uses a force-based decomposition algorithm using MPI on cheap |
| 23 |
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Beowulf clusters to obtain very efficient parallelism. |
