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