The 2018 GROMACS workshop was held in Gottingen aimed at people willing to develop new tools for GROMACS, as well as at experienced users wanting to gain more in depth knowledge about the inner workings of the program. Christian Blau, member of the GROMACS development team writes about his experience at the workshop.

During “golden October” days, shy of fifty GROMACS developers and power users gathered outside the city of Göttingen, Germany, to discuss future directions of code development.

In a workshop that put a heavy emphasis on the “work” part, participants discussed topics ranging from how new code is best contributed to GROMACS to how to make best use of diverse computer architectures from notebooks to high performance computing clusters.

                                                                     Image Credit: Vojtěch Spiwok                                                                                                     

New methods and algorithms were not only presented, but followed up with first-hand guidance on how to transform these new ideas into performant code that will hold up to the increased coding requirements that evolved in the recent years together with the growing complexity of GROMACS.

Inadvertently the “blue talking box”, a throw-able foam cube with a microphone inside, became the workshop mascot due to its heavy use during sessions. Our hopes for lively debate with the participants were met and super-seeded, with chatter about code and algorithms spilling well into the dinners in town, and continuing right on breakfast in the small hotel most of us stayed in.

As organisers, we are very glad to see the small collaboration networks springing up after the conference, and hope to see a larger but tighter GROMACS community emerging from this event.