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Next: Acknowledgments
Up: OOPSE: An Object-Oriented Parallel
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Contents
Conclusion
We have presented a new parallel simulation program called OOPSE. This program offers some novel capabilities, but mostly makes
available a library of modern object-oriented code for the scientific
community to use freely. Notably, OOPSE can handle symplectic
integration of objects (atoms and rigid bodies) which have
orientational degrees of freedom. It can also work with transition
metal force fields and point-dipoles. It is capable of scaling across
multiple processors through the use of force based decomposition. It
also implements several advanced integrators allowing the end user
control over temperature and pressure. In addition, it is capable of
integrating constrained dynamics through both the RATTLE
algorithm and the
-constraint method.
We encourage other researchers to download and apply this program to
their own research problems. By making the code available, we hope to
encourage other researchers to contribute their own code and make it a
more powerful package for everyone in the molecular dynamics community
to use. All source code for OOPSE is available for download at
http://oopse.org.
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