An advanced, multiscale, molecular simulation framework.
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.
conda install -c conda-forge -c omnia -c michellab sire
To install the development version:
conda install -c conda-forge -c omnia -c michellab/label/dev sire
Since Sire has many dependencies, an install or update might not always give you the most recent version. If this is the case, use, e.g:
conda install -c conda-forge -c omnia -c michellab/label/dev sire --all