An advanced, multiscale, molecular simulation framework.

Installers

Info: This package contains files in non-standard labels.

conda install

  • linux-64  v2021.1.0
  • osx-64  v2021.1.0
To install this package with conda run one of the following:
conda install -c michellab sire
conda install -c michellab/label/workshop sire
conda install -c michellab/label/dev sire

Description

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.

To install:

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


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