Introduction

GROningen MAchine for Chemical Simulations (GROMACS) is a computational engine for MD simulation and energy minimization, which simulates hundreds to millions of atomic systems using Newton's equilibrium equations. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a large number of complicated bonded interactions, but since it is extremely fast at calculating the nonbonded interactions (that usually dominate simulations), many groups are also using it for research on non-biological systems, such as polymers. Compared with other MD simulation software, GROMACS has the following unique advantages:

• GROMACS is free of charge and complies with the GNU Lesser General Public License (LGPL) protocol. You can find the open-source code of GROMACS on GitHub.
• GROMACS provides higher performance than other software and has been optimized in code.
• GROMACS is user-friendly for topology files and parameter setting files. The format of GROMACS is similar to that of Python.
• The environment of GROMACS develops well, and many simulation tools support GROMACS well.

For more information about GROMACS, visit the GROMACS official website.

Programming language: C++

Brief description: GROMACS is a computational engine for MD simulation and energy minimization.

Open source license: LGPL Version 2.1