Sire: An advanced, multiscale, molecular simulation framework

Sire is written to allow computational modelers to quickly prototype and develop new algorithms for molecular simulation and molecular design.


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Sire is written as a collection of libraries, each of which contains self-contained and robust C++/Python building blocks. These building blocks are vectorised and thread-aware and can be streamed (saved/loaded) to and from a version-controlled and tagged binary format, thereby allowing them to be combined together easily to build custom multi-processor molecular simulation applications.

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Sire-Based Applications

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