GROMACS

About GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids 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.

Website: http://www.gromacs.org/

Latest version: v5.0

Documentation

All documentation can be found in the Documentation section of the GROMACS website. Help files, installation notes, user guides, and additional information is available there. Additional notes will be found here.

Compiling and Installing GROMACS

Platforms

• Ubuntu
• CSC: ?
• Alcyone: ?

Source Code Access

Full source code is available on the GROMACS website in the Downloads section.