Macs in Chemistry

Insanely Great Science



Sire is a free, open source, multiscale molecular simulation framework, written to allow computational modellers to quickly prototype and develop new algorithms for molecular simulation and molecular design. 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.

Sire is available via conda

conda install -c conda-forge -c omnia -c michellab sire

Note that on OS X you will need to run Python scripts with the sire_python interpreter. This is due to an issue with the default Python interpreter that is installed via Conda

You can also download the binary here

And compile from source from GitHub

To compile Sire, you need a working C++ compiler with at least C++ 2014 support (gcc >= 5 or clang >= 3.7), cmake (version 3.0.0 or above), a Git client to download the source, and a working internet connection (needed by the Sire compilation scripts to download additional dependencies).

blog comments powered by Disqus