amdenterpriseai/aim-instinct-model-gromacs-gromacs repository overview

⁠GROMACS Molecular Dynamics Simulator

GROMACS is a high-performance molecular dynamics simulation package supporting GPU acceleration via AMD ROCm/HIP. This AIM wraps the GROMACS simulator as a long-running job container per ADR-0008: provide a .tpr input file via AIM_INPUT_PATH, receive trajectory, energy, and log outputs in AIM_OUTPUT_PATH. Benchmark systems (adh_dodec, stmv, cellulose_nve) from AMD InfinityHub can be run with it once converted to a .tpr.