GROMACS

GROMACS is a molecular simulation toolkit focused on high-performance molecular dynamics. It is widely used for biomolecular systems such as proteins, lipids, nucleic acids, solvents, and ligand interactions. The software is optimized for speed and supports modern CPU and GPU acceleration for large and demanding simulations. It includes tools for system preparation, running simulations, trajectory processing, analysis, and workflow automation. GROMACS is especially strong in computational biophysics and chemistry, but it can also be used for broader molecular modeling tasks. Its main value is giving researchers a fast, mature, and extensively documented platform for studying molecular motion and interactions over time.