GROMACS (GROningen MAchine for Chemical Simulations) is a molecular dynamics and energy minimization package mainly designed to simulate the Newtonian equations of motion for systems with hundreds to millions of particles, typically of proteins, lipids and nucleic acids.
GROMACS can run on CPUs and GPUs.

Licenses GNU Lesser General Public License 3.0
Categories Modelling Molecular Dynamics Computational Chemistry
Software Requirements -
Hardware Requirements -
Platforms Mac OS Linux Windows
Languages C
Input Formats ASCII
Output Formats ASCII
Contact email

Installed on the central cluster under: /sware/exp/gromacs/5.1.1/

After sourcing: /sware/exp/gromacs/5.1.1/bin/GMXRC.bash

the Gromacs executable is callable via: >gmx_mpi

Documentation / Tutorials




Berendsen, et al. (1995) Comp. Phys. Comm. 91: 43-56

Lindahl, et al. (2001) J. Mol. Model. 7: 306-317

van der Spoel, et al. (2005) J. Comput. Chem. 26: 1701-1718

Other references available here

Instruments ID20 (ESRF) ID09 (ESRF)
This software is used at these institutes
No example datasets have been uploaded for this software.