GROMACS

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.

Website	http://www.gromacs.org/
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	gromacs.org_gmx-users@maillist.sys.kth.se
How-to
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
Manuals Tutorials
References
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

ESRF

http://www.esrf.eu

No example datasets have been uploaded for this software.