| Description |
GROMACS (Groningen Machine for Chemical Simulations) is a versatile package which performs molecular dynamics, i.e. simulates 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 nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.
A list of competitive features can be found at http://www.gromacs.org/content/view/12/176.
GROMACS calling structure is quite complicated, and it is not recommended that users proceed without at least becoming familiar with the program. The examples should be considered a guide and not a definitive step-by-step instruction set.
Official Homepage
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| Documentation |
Users Manual
On-line Manual
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| License Agreement and Citation Format |
License Agreement
GROMACS is Free Software, available under the GNU General Public License.
Citation Format
Please cite these papers in the publication
- 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.
- Hess, et al. (2008) J. Chem. Theory Comput. 4: 435-447.
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| How to Access the Program |
Availability
| Servers |
Versions |
Paths |
Parallelization Methods |
| Fuji |
4.0.7 |
/apps/Gromacs/gromacs |
MPI |
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| Aurora |
4.5.1 |
/apps/GROMACS/4.5.1 |
MPI |
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| Axle |
3.3.3 |
/apps/GROMACS/gromacs3 |
MPI |
| 4.0.3 |
/apps/gpu/GROMACS-CUDA/current |
MPI, CUDA |
| 4.0.3 |
/apps/GROMACS/gromacs4/ |
MPI |
| 4.0.7 |
/apps/GROMACS/407 |
MPI |
| 4.5.1 |
/apps/GROMACS/451 |
MPI |
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| Using the Program |
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| Additional Notes |
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