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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 $ z$ -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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Updated on January 16, 2006