BioSimSpace and Sire 2024.3 released

We are delighted to release BioSimSpace and sire 2024.3.0.

New features in sire include: support for hybrid QM/MM and ML/MM simulations in OpenMM; further stability improvements for alchemical free energy calculations.

New features in BioSimSpace include: support for the Alchemical Transfer Method (ATM); improvements to the Open Force Field parameterisation pipeline.

Major new features come complete with tutorials and detailed documentation. For more info, and to see the changelogs, check out the project websites.

• biosimspace.openbiosim.org
• sire.openbiosim.org

Binaries available for Windows, Linux and MacOS (arm64 and x86). Install via:

conda create -n openbiosim
conda activate openbiosim
conda install -c conda-forge -c openbiosim biosimspace sire

or, check out our online server with everything pre-installed at try.openbiosim.org.

Written by Lester Hedges