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Gromacs (Groningen Machine for Chemical Simulations) is a program package to perform classical molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins and lipids 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.


  • Latest Version:

    • 2016-3 (JURECA)
    • 5.1.2 (JUQEEN)
  • Licence: The code is distributed under the GPL (GNU General Public License).
  • Access and Usage:

    Use module avail gromacs to find all available versions.


Contact: J.Meinke