TLDR: Molecular simulation can enter its big-data era if we solve some software challenges and go cloud-native. Geoscience has faced many of these challenges and we can learn from their approach. Atomistic molecular simulations (otherwise known as molecular dynamics) have advanced significantly from the first simulations of liquid argon with a Lennard-Jones potential in 1964. With Moore’s law driving compute ever cheaper and software and expertise becoming democratised, more people than ever are using molecular simulation to drive insight and innovation in their scientific domain. ...
Old blog is gone, new year new me? Hoping to share some of my thoughts on technical and some personal matters here.