Diaries#
Development of 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 sire and
new features as they are added.
What’s in a file? Using sire search#
In this first post, written around the 2023.1 release,
we describe the sire search
functionality that enables sire to act like a molecular information
search engine.
Working with RDKit#
In this second post, written around the 2023.2 release,
we show how integration with RDKit
enables sire to work with SMILES strings and RDKit molecules.
Working with OpenMM#
In this third post, also written around the 2023.2 release,
we show how integration with OpenMM
enables sire to perform GPU-accelerated molecular dynamics simulations.
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.