BioSimSpace and Sire 2024.4 released

We are delighted to release BioSimSpace and sire 2024.4.0.

New features in sire include: support for building OpenMM based Hamiltonian Replica Exchange and Replica Exchange with Solute Tempering simulations; support for angle and dihedral restraints for standard and alchemical simulations ; support for membrane protein simulations with SOMD1 ; further stability and performance improvements for alchemical free energy calculations.

New features in BioSimSpace include: improvements in robustness of ABFE restraints generations and molecules parameterisation.

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