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Workshop: Learn to Code in GROMACS

Alessandra Villa, PDC

The GROMACS team at PDC and SciLifeLab ran a workshop on learning to code in GROMACS ( ) on the 7th and 8th of September at PDC, which brought together six mentors and twelve attendees from different European countries and from both the academic and industrial worlds. There were two days of lectures and hands-on sessions. On the first day, Sebastian Wingbermühle (from the Department of Applied Physics at the KTH Royal Institute of Technology) introduced “GROMACS GitLab and version control” and, in the afternoon, Mark Abraham (former GROMACS development manager) spoke about “Software structure and interface”. The following day, Andrey Alekseenko (from the Department of Applied Physics at KTH) gave a presentation on “Testing and testing infrastructure”, and then Berk Hess (from the Department of Applied Physics at KTH) closed with “Everything around coding”, a historical overview of GROMACS developments. During the hands-on sessions, the attendees worked closely together with mentors and addressed open issues with GROMACS and got directly involved in the review processes.

The idea of a workshop to learn to code in GROMACS came from the challenge of on-boarding new developers. After brainstorming within Stockholm’s GROMACS team, the discussion moved to the broader user community in order to understand their needs and interests. The workshop was the result of a collective effort and was a significant success. Overall, the feedback from the attendees was very positive; in particular, what they enjoyed most was the direct interaction with the mentors. Some people thought the workshop was too short, and others would have appreciated more time for the hands-on session, which shows how useful the workshop was. A big “thank you” to the mentors: Andrey, Berk, Magnus, Mark, Sebastian and Vedran!

Mentors and attendees at the Learn to Code GROMACS workshop, 7-8 September 2023, KTH, Stockholm (Photo courtesy of Akash Deep Biswas)