An early Christmas present, https://www.openbiosim.org/biosimspace-and-sire-2023-5-0-released/
We are delighted to release BioSimSpace and sire 2023.5.0. New features in sire include optimisations to speed up alchemical free energy calculations ; support for interoperability between sire and Gemmi objects to provide ability to read and write PDBx/mmCIF fileformats ; API updates to to make it easier to search molecular representations, and to expose possible values of configurable options.
New features in BioSimSpace include support for detection of nucleic acids, support for multiple distance restraints in alchemical absolute binding free energy calculations, as well as a number of bugfixes and code optimisations
