GROMACSNew

GROMACS is a high-performance classical molecular dynamics package specialized for biomolecules — proteins, lipids and nucleic acids. It is famous for hand-tuned SIMD vectorization and excellent multi-node scaling, and ships the standard toolchain (preprocessing, integrators, restraint and free-energy methods, analysis) used across structural biology and computer-aided drug design.

Its combination of speed and physical fidelity makes it a frequent engine for generating high-quality MD trajectories that feed downstream machine-learned potentials and surrogate models in the life sciences.