Posts by Gerardo del Muro Gonzalez
GROMACS on AMD Instinct GPUs: A Complete Build Guide
- 24 March 2026
Molecular dynamics simulations power breakthroughs in drug discovery, materials science, and computational biology. GROMACS stands as one of the most widely used molecular dynamics engines, and pairing it with AMD’s latest GPU accelerators unlocks exceptional simulation throughput. This guide walks you through installing a complete GROMACS stack with OpenMPI support on AMD MI300X and MI355X systems — whether you’re deploying on bare metal or in containers.