Streaming Molecular Dynamics Simulation Data for On-the-fly Processing and Analysis (opens in new tab)

Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time steps containing atomic positions, velocities, and forces, often corresponding to petabytes of data. Since this exceeds practical storage capacities, only a subset of frames is usually written to trajectory files ...