BioSimSpace and sire 2023.4.0 released!

We are pleased to announce the release of BioSimSpace and sire 2023.4.0 ! New features in sire include support for running alchemical relative free energy calculations directly in sire via the OpenMM integration, searching for molecules by distance, integrated support for aligning molecules in views and trajectories.

New features in BioSimSpace include improved setup for systems containing crystal waters and a unified alchemical free-energy analysis framework around the toolkit alchemlyb, which allows for a clearer comparison between the outputs of different alchemical free energy simulation engines

All 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.