Gromacs

MOLECULAR DYNAMICS SOFTWARE

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.

GROMACS ADVANTAGES

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.

Supports all the usual algorithms you expect from a modern Molecular Dynamics implementation.
GROMACS 2021.1 have excellent CUDA-based GPU acceleration on Nvidia GPUs.
Is user-friendly: topologies and parameter files are written in clear text format.
There is no scripting language: all programs use a simple interface with command line options for input and output files.
Comes with a large selection of flexible tools for trajectory analysis.
Can be run in parallel.

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