FAIR Molecular Dynamics

Molecular dynamics is a computational science with the potential for worldwide collaboration, in comparison with wet lab techniques. Powerful packages are routinely accessible via open source and practitioners can get into the game with even modest computational resources. Thus, molecular dynamics could encourage more diversity and equity in global science. However, expertise takes longer to diffuse and share than code, hampering the creation of an open community of molecular dynamics modellers.

GO FAIR aims to make data Findable, Accessible, Interoperable and Reusable. Molecular dynamics practitioners are actively working to apply FAIR principles to molecular dynamics data and codes¹. I’m the first to admit that I was previously a far less FAIR scientist, and I am working on my own data and code to improve accessibility. This includes maintaining this website to document my journey² towards reproducible molecular dynamics science!

Besides FAIR data, FAIRness can also be applied to the molecular dynamics community more generally, in terms of creating a sustainable and welcoming community. How can the community of open source molecular dynamics developers and practitioners improve on welcoming newcomers, quickly upskilling them remotely, and encouraging contributions back to the source code? What if newcomers always included their program version, extended logs, and minimal working examples when they asked questions? And what if experienced developers never told people “the code is the documentation” or “the problem exists between the keyboard and the chair”, because they always had more emotionally efficient workflows available for helping others? I have no idea what a FAIR community would look like, but I want to do my part in making it happen!