Originated by Herman Berendsen's group at the University of Groningen (1991); maintained at KTH Stockholm and worldwide
Core Principles & Analysis
Initiated in 1991 at the Department of Biophysical Chemistry at the University of Groningen as the GROningen MAchine for Chemical Simulations, GROMACS evolved into one of the fastest CPU- and GPU-accelerated molecular dynamics codes.
GROMACS integrates Newton's equations of motion on femtosecond timesteps using empirical force fields (AMBER, CHARMM, OPLS, GROMOS) to simulate protein folding, GPCR membrane embedding, and ion-channel gating.
In computational pharmacology, GROMACS trajectories and alchemical free-energy perturbation (FEP) workflows refine static docking poses by sampling explicit water solvation, binding-pocket flexibility, and ligand residence mechanics.