BioSimSpace and Sire 2024.2 released

We are delighted to release BioSimSpace and sire 2024.2.0.

New features in sire include: improved numerical stability of alchemical free energy calculations; a caching system to work on datasets that can’t fit in memory (which is particularly useful for processing long MD trajectories) ; various minor improvements.

New features in BioSimSpace include: expanded API to manipulate and generate input files for the SOMD backend ; more robust handling of inputs during parameterisation by antechamber ; support for setup of protein free energy perturbation calculations ; various bug fixes.

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

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 Julien Michel