sire is an ongoing process involving many people.
This section of the documentation is a collection of diary-style
blog posts that describe the development of
new features as they are added.
What’s in a file? Using sire search#
Working with RDKit#
Working with OpenMM#
GPU-accelerated free energies#
In this fourth post, written around the 2023.4 release, we show how the OpenMM integration has been extended to enable the calculation of free energies.