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.