Roadmap

A sparse, curated timeline of the capabilities added to BioSimSpace over time, plus what’s currently planned. This isn’t every change - see the Changelog for the full, linear history of every fix and tweak - just the entries that mark a new piece of scientific or engineering capability.

Planned

Tracked via issues labelled "roadmap".

Shipped

2026.1.0 Jun 29 2026
  • Added functionaltiy for adding ions to an existing system #518
  • Add support for user-defined "region-of-interest" merges #522
2025.4.0 Feb 17 2026
  • Add experimental ReplicaSystem class to speed up handling of replica exchange simulations #473
2025.3.0 Nov 10 2025
  • Fully switch over to using the new Sire Python API naming convention, allowing BioSimSpace to be used within Sire #466
2025.2.0 Oct 08 2025
  • Add support for SOMD2 FEP analysis using data frames with different numbers of samples #415
  • Add support for the ABCG2 charge method for GAFF parameterisation #421
2025.1.0 Jul 01 2025
  • Add support for the ff19SB force field and OPC water #406
  • Support analysis of SOMD2 energy trajectories with time varying lambda sampling #408
2024.3.0 Oct 24 2024
  • Add support for the Alchemical Transfer Method (ATM) #327
2024.2.0 Jul 09 2024
  • Add protein free-energy perturbation functionality #294
2024.1.0 Apr 15 2024
  • Add support for using openff-nagl to generate partial charges #267
  • Add support for AMBER as an alchemical free-energy simulation engine #272
2023.5.0 Dec 16 2023
  • Added SOMD and GROMACS support for multiple distance restraints for ABFE calculations #178
2023.4.0 Oct 13 2023
  • Add support for setting up systems containing crystal waters #154
  • Add unified free-energy perturbation analysis using alchemlyb #155
2023.3.0 Jun 30 2023
  • Add absolute binding free-energy support for SOMD #104
  • Add support for Sire as a trajectory backend #121
2023.1.2 Feb 24 2023
  • Added the initial version of BioSimSpace.Convert, which provides support for converting between native BioSimSpace, Sire, and RDKit objects #9
2023.1.0 Feb 03 2023
  • Added BioSimSpace._Config sub-package to simplify the generation of configuration files for molecular dynamics engines and improve flexiblity. (Adapted from code written by @msuruzhon.)
2022.3.0 Sep 28 2022 (Pre-release)
  • Added BioSimSpace.Sandpit for experimental features from external collaborators
2022.1.0 Jan 26 2022
  • Added support for parameterising molecules using OpenForceField
  • Added support for funnel metadynamics simulations
  • Added support for steered molecular dynamics simulations
  • Added support for generating perturbation networks using LOMAP
2019.2.0 Sep 11 2019
  • Added basic metadynamics functionality with support for distance and torsion collective variables
2019.1.0 May 02 2019
  • Added support for parameterising proteins and ligands
  • Added support for solvating molecular systems
  • Molecular dynamics drivers updated to support SOMD and GROMACS
  • Support free energy perturbation simulations with SOMD and GROMACS