Gromacs Molecular Dynamics


GROMACS is a versatile package to perform Molecular Dynamics. Although at the beginning, it was designed for biochemical molecules like proteins, lipids and nucleic acids, now many scientits are using it for research on non-biological systems because is really fast at calculating the nonbonded interactions.
The GROMACS project began at the University of Groningen, Netherlands. The original goal was to construct a dedicated parallel computer system for molecular simulations, based on a ring architecture. Nowadays is maintained by contributors in universities and research centers worldwide and has become one of the most popular software packages in Molecular Dynamics area.


As the official site explains, GROMACS has some features that make the difference. The major advantage is that it provides extremely high performance compared to all other programs, because a lot of algorithmic optimizations have been introduced in the code.

Gromacs Molecular Dynamics

Image: One exemple of some GPU-accelerated applications.

Theoretical and Computational Biophysics Group (NIH Center for Macromolecular Modelling and Bioinformatics)

If you want to use GROMACS software, take a look at our specialized GPU Workstations and Servers

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