GROMACS is a molecular dynamics simulation package for studying the behaviour of atoms and molecules over time. It is particularly suited to biomolecular systems, including proteins, lipids and nucleic acids, but is also used to investigate polymers, liquids and other materials.
The software combines a high-performance simulation engine with utilities for preparing molecular systems and analysing the resulting trajectories. Researchers can construct simulation inputs, minimise molecular structures, perform molecular dynamics calculations and examine structural or thermodynamic properties.
GROMACS is designed to make efficient use of modern computing hardware, from individual workstations to large high-performance computing clusters. Its simulation workflows are controlled through command-line tools and text-based configuration files, allowing researchers to reproduce calculations and automate complex experiments.
This is free and open source software.
Key Features
- Performs classical molecular dynamics simulations involving systems ranging from small molecules to millions of particles.
- Supports biomolecular force fields including AMBER, CHARMM, GROMOS and OPLS-AA.
- Provides tools for constructing molecular topologies and preparing simulation systems.
- Supports energy minimisation and several molecular dynamics integration algorithms.
- Offers NVE, NVT and NPT simulation ensembles with configurable thermostats and barostats.
- Includes particle mesh Ewald methods for treating long-range electrostatic interactions.
- Provides LINCS and SHAKE algorithms for constraining molecular bonds.
- Supports free-energy calculations and enhanced sampling methods.
- Uses MPI, OpenMP and domain decomposition for parallel simulations.
- Accelerates supported simulation workloads using CUDA, SYCL and HIP GPU backends.
- Supports GPU offloading of non-bonded interactions, bonded calculations and particle mesh Ewald operations.
- Provides a broad collection of trajectory analysis tools for measuring structural and dynamical properties.
- Supports compressed trajectory formats to reduce storage requirements.
- Includes tools for analysing molecular distances, hydrogen bonds, radial distribution functions and molecular motion.
- Offers extensibility through the MDModules interface for adding specialised simulation functionality.
- Cross-platform support – runs on Linux, macOS, and Windows.
Website: www.gromacs.org
Support:
Developer: David van der Spoel, Berk Hess, Erik Lindahl, and many contributors
License: GNU Lesser General Public License v2.1
GROMACS is written in C++ and C. Learn C++ with our recommended free books and free tutorials. Learn C with our recommended free books and free tutorials.
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