GROMACS

GROMACS is a free and open-source molecular dynamics (MD) software package designed to simulate the Newtonian motion of atoms for systems ranging from hundreds to millions of particles. Originally developed at the University of Groningen (hence the name “GROningen MAchine for Chemical Simulations”), it is now maintained by an international community of developers. Although it is primarily geared toward biochemical molecules (proteins, lipids, nucleic acids), its high-performance capabilities also make it suitable for non-biological systems (polymers, fluids) thanks to its efficient handling of non-bonded interactions.