The training week was 9-13 April in Bristol. There were sessions on Python for Biomolecular Modellers, Setting up and Running Molecular Dynamics Simulations, Tackling Protein Alchemistry, Alchemical Free Energy Simulation Analysis, ISAMBARD: A Python-based API for Biomolecular Structure Analysis and Parametric Design of Protein Structures, Introduction to BioSimSpace, Visualising Binding Free Energies Using Swap-based Methods, QM/MM Modelling of Enzyme Reactions, and Calculating Water Affinities in Protein Binding Sites with Grand Canonical Monte Carlo and ProtoMS. Each workshop had 20-30 attendees. The use of a cloud server with a kubernetes cluster and docker images provided a smooth experience for everyone.

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The workshop jupyter server is still available so you can try the material at home. The website is here.


The feedback form received 142 responses (each of the workshops had its own feedback). All of the workshops were reported as useful, with Introduction to BioSimSpace, Python, QM/MM, and Visualising Binding using Swap-Based Methods getting the most useful scores. Most attendees reported that they would regularly apply the knowledge they learned in their work and the demonstrators were very helpful.

"Awesome workshop" - attended the Isambard workshop

"The demonstrators were really helpful and patient, which meant that I was able to learn some really good key concepts." - attended the Python for Biomolecular Modellers workshop

"Very good introduction for beginners or people with limited experience on MD pitfalls, but a few tips for advanced users as well I suspect." - attended the Setting up and Running Molecular Dynamics Simulations workshop