GROMACS workshop

Learn to code in GROMACS

The aim of the workshop is to provide attendees with the basis for coding in GROMACS and contributing to the GROMACS developer community. The workshop consists of lectures with Q&A sessions and hands-on sessions with mentoring and covers the following topics:

  • software structure and interface

  • GROMACS GitLab and version control

  • CI and testing

  • best practice in the GMX developer community

All the trainers and mentors belong to the GROMACS team.

Audience: This workshop is aimed at people interested in coding in GROMACS and having previous coding experience

Pre-requisites: a background in molecular dynamics simulations (preferably minimum expertise in using GROMACS), experience in programming (preferably in C++ because that is the language in which GROMACS is written), and basic Linux skills.

Please consult the following materials, if you’re uncertain of your skills:

2024 Edition

Online - 10-12 September 2024 - from 9:00 CEST to 17:30 CEST

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Lectures

Panel: Andrey Alekseenko, Berk Hess, Mark Abraham and Magnus Lundborg Mentors: Amr Alhossary, Andrey Alekseenko, Berk Hess, Eliane Briand, Giacomo Fiorin, Hubert Santuz, Lukas Müllender, Mark Abraham, Magnus Lundborg, Michele Pellegrino, Vedran Miletic,

Lecture materials doi:10.5281/zenodo.13739992 or go to play list

2023 Edition

KTH main campus Royal Institute of Technology, Stockholm, Sweden 7-8 September 2023

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Lectures

Lecture materials doi:10.5281/zenodo.10276348