Since BioSimSpace aims to be interoperable across the molecular simulation engines that we support, new features can often take some time to fully implement and test. We have recently created a ref:Sandpit area, which allows early access to and testing of expermintal features, often provided by external collaborators. Over time we work to port these features into the main code base.

New features that we aim to implement over the coming year are:

  • Consistent cross-package alchemical free-energy analysis using alchemlyb. Analysis is currently performed by engine-specific tools, making it hard to make direct comparisons between results generated by different engines.

  • Support for relative binding free-energy simulations with AMBER. (This is already implemented in BioSimSpace.Sandpit.Exscientia and will be ported to the main code base.)

  • Support for absolute binding free-energy simulations with GROMACS and SOMD. (Initial support already exists in BioSimSpace.Sandpit.Exscientia.)

  • Implementation of a translation layer to provide (where possible) direct interconversion between common molecular system representations, e.g. OpenMM, Open Force Field, and RDKit. This will avoid the need for translation via intermediate molecular files, which are unavoidably lossy in nature.

If you would like to suggest features that should be added to the roadmap then please raise a feature request here.

More details about individual feature branches, which contain the new features being actively worked on, is available on the GitHub issues page.