Gromacs (GROningen MAchine for Chemical Simulations) is a free open-source package to perform molecular dynamics simulations. It is mainly designed for simulations of proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the non-bonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. GROMACS is one of the fastest and most popular software packages available and provides extremely high performance compared to all other programs.

Application/Keywords: Molecular Dynamics Simulations, GPU acceleration, High-performance simulation, Enhanced Sampling