Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs.
Tag: molecular simulation
I was just looking at the fabulous lineup of speakers for the Molecular Simulations in Chemistry Meeting on 14th June 2024 at Burlington House, London,
An early Christmas present, https://www.openbiosim.org/biosimspace-and-sire-2023-5-0-released/ We are delighted to release BioSimSpace and sire 2023.5.0. New features in sire include optimisations to speed up alchemical free
Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for
Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly