GPUMD-MDI: A GPU Molecular-Dynamics Engine Behind the MolSSI Driver Interface
Why couple a GPU MD engine to other codes? Modern simulation workflows rarely live inside a single program. You might want a machine-learned potential for the bulk of a system and a quantum-chemistry (QM) solver for a small reactive region; or an enhanced-sampling library to steer a rare event; or a path-integral or transition-state code wrapped around the dynamics. In every case there is an MD engine — the code that moves the atoms — and a driver — the code that decides where they move or what forces act on them....