https://jaafarmehrez.github.io/tags/qm/mm/Recent content in QM/MM on Jaafar MehrezHugo -- 0.128.0enThu, 15 Oct 2026 00:00:00 +0000https://jaafarmehrez.github.io/blog/gpumd-mdi/Thu, 15 Oct 2026 00:00:00 +0000https://jaafarmehrez.github.io/blog/gpumd-mdi/Exposing GPUMD as an MDI ENGINE so external codes such as VASP can supply energies and forces while GPUMD handles GPU-accelerated integration — the foundation for external-force and QM/MM simulations.