Introduction

Molecular dynamics (MD) simulation is the most widely used method for calculating a large complex system. Due to rapid development of molecular simulation since 1970, many force fields applicable to biochemical molecular systems, polymers, metals, and non-metallic materials had been systematically established. This greatly improves the capability and accuracy of computing complex system structures and some thermodynamic and spectral properties. MD simulation is a computational method developed by applying these force fields and according to Newton's mechanics of motion.

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:

1. GROMACS is free of charge and complies with the GNU Lesser General Public License (LGPL). You can find the open-source code of GROMACS on GitHub.
2. GROMACS provides higher performance than the other software of similar types and has been optimized in code.
3. GROMACS is user-friendly for topology files and parameter setting files. The format of GROMACS is similar to that of Python.
4. 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: MD simulation and energy minimization computing engine

Open source license: LGPL Version 2.1

For GROMACS 2019.3 on CentOS 7.6, you are advised to use the dedicated software porting function of the Kunpeng DevKit to port GROMACS to the Kunpeng platform. For details, see Dedicated Software Porting.