The new NAMD 3.0 provides a huge leap in performance through a new GPU-resident mode — that is, all the calculations and data reside on the GPU. This new GPU-resident mode more than doubles performance of the program over the earlier versions. Further work has made it possible to scale GPU-resident NAMD simulations across multiple GPUs. The figure compares the scaling and performance of NAMD when simulating the 1M-atom STMV virus on a modern GPU machine (NVIDIA DGX-A100). The GPU-resident advancements benefit system sizes from 20k up to 20M atoms, a range covering the most relevant sizes for biomedical investigation, thereby accelerating simulation-based scientific discovery.