Sire article published in the Journal of Chemical Physics

The OpenBioSim team is proud to have contributed to the article ”Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs ”now published in the Journal of Chemical Physics, as part of an upcoming special collection on Modular and and Interoperable Software for Chemical Physics.

Sire is the software library that underpins OpenBioSim’s open source community projects. This article describes the origins of Sire, which started as a curiosity project  in 2005, the software design philosophy of the library, the collection of major research software applications that have been developed with Sire to date, the open-source licensing model adopted to support a community of academic and industry researchers working with sire, and our approach to maintain, distribute and document the library.

Sire is the result of numerous code contributions  made over the past 19 (!) years by Christopher Woods (University of Bristol), Lester Hedges (currently at OpenBioSim) , Adrian Mulholland (University of Bristol) , Maturos Malaisree, Paolo Tosco (currently at Novartis), Hannes Loeffler (currently at Astra Zeneca) , Miroslav Suruzhon (Exscientia), Matthew Burman (OpenBioSim), Sofia Bariami (currently at Cresset), Stefano Bosisio , Gaetano Calabro (currently at OpenEye Cadence Molecular Sciences), Finlay Clark (School of Chemistry, University of Edinburgh), Antonia Mey (School of Chemistry, University of Edinburgh) and Julien Michel (School of Chemistry, University of Edinburgh).

Written by Julien Michel