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Introduction to GROMACS Workshop

SNIC/PRACE Workshop in Collaboration with BioExcel: 3-4 September 2020
Alessandra Villa, PDC

The first online “Introduction to GROMACS” workshop brought together around 50 participants from all five continents, from both academia and industry, and the Stockholm GROMACS team. Erik Lindahl gave a unique introduction to “Modern Molecular Dynamics Simulation (with GROMACS)”, Berk Hess provided a solid introduction to free energy calculations, and Alessandra Villa covered the basics of molecular simulation. Paul Bauer and Szilárd Pall spoke about GROMACS features and development, as well as parallelization and performance.

The workshop was held online due to COVID-19 restrictions. Thanks to PDC Support, we were able to help participants set up their home computers so they could participate in the tutorial. Zoom was used to run the workshop remotely. Even though we could not meet the participants personally, lively discussions took place at all the sessions via Google Docs live documents. The tutorial sessions went smoothly: the trainees got support through Zoom chat and really enjoyed using Jupyter notebooks for the tutorial session. We look forward to meeting you at the next in-person workshop!