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Research Tooling & MLOps · Molecular Dynamics Engines

GROMACS

By GROMACS Development Team →

High-performance molecular dynamics simulation software for biomolecular systems

GROMACS is a versatile, high-throughput package designed for molecular dynamics simulations of proteins, lipids, and nucleic acids, featuring extreme algorithmic optimization and GPU acceleration.

Unrivaled simulation throughput on modern x86/ARM CPUs and NVIDIA/AMD GPUsComprehensive support for standard force fields (AMBER, CHARMM, OPLS, GROMOS)Free energy calculation tools for relative binding affinity and alchemical transformationsExtensive trajectory analysis utilities for root-mean-square deviation, gyration, and hydrogen bonds
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Overview

GROMACS is a versatile, high-throughput package designed for molecular dynamics simulations of proteins, lipids, and nucleic acids, featuring extreme algorithmic optimization and GPU acceleration.

Information checked against an official source; not a hands-on test. Source · Last reviewed: 20/09/2026, 11:10:15

Key Features

  • Unrivaled simulation throughput on modern x86/ARM CPUs and NVIDIA/AMD GPUs
  • Comprehensive support for standard force fields (AMBER, CHARMM, OPLS, GROMOS)
  • Free energy calculation tools for relative binding affinity and alchemical transformations
  • Extensive trajectory analysis utilities for root-mean-square deviation, gyration, and hydrogen bonds

Academic Context & Research Evidence

Biological & Workflow Fit

Biological Application
Biomolecular dynamics, membrane transport, protein folding, and drug-target residence time
Research Workflow
PDB topology generation -> energy minimization -> equilibration -> production MD trajectory
Compute & Hardware
Multi-core CPU and NVIDIA/AMD GPU for accelerated PME electrostatics
Licensing & Academic Use
LGPL-2.1
Documented Evidence
View validation publication / source ↗

Cite this Tool

Use this citation format when referencing GROMACS in scientific publications and benchmark papers.

@software{gromacs_2026,
  title = {{GROMACS}},
  author = {{GROMACS Development Team}},
  year = {2026},
  url = {https://www.gromacs.org},
  note = {Indexed on aibioatlas - AI for Biology and Drug Discovery}
}

Peer-Reviewed Literature & Preprints

Live scientific citations streamed from Europe PMC and PubMed for GROMACS.

⏳ Fetching real-time literature from Europe PMC & PubMed...

Technical / Product Information

Missing values mean the catalog has no recorded information. They do not mean a feature is absent.

Entry typeOpen Source Software
Access modeOpen Source
AI rolePhysical Molecular Dynamics Simulation
Input dataNot recorded
Output dataNot recorded
Licence conditionsLGPL-2.1
Commercial eligibilityPermissive open source release
Compute requirementsMulti-core CPU and NVIDIA/AMD GPU for accelerated PME electrostatics
ValidationNot recorded
TypeMolecular dynamics simulation engine
Intended useNot recorded
CompatibilityNot recorded
ManufacturerGROMACS Team & KTH Royal Institute of Technology
Biological applicationBiomolecular dynamics, membrane transport, protein folding, and drug-target residence time
Research workflowPDB topology generation -> energy minimization -> equilibration -> production MD trajectory
Evidence levelCited in over 30,000 peer-reviewed biophysics publications
Integration evidencehttps://www.gromacs.org
Laboratory handoffValidates dynamic conformational stability of designed protein candidates
AvailabilityAvailable via Bioconda and source compilation
Price / accessFree Open Source

Research fit & compatibility

No software–hardware integration has been verified for this entry yet. Explore documented research workflows.

Gallery & resources

No licensed product photograph recorded for GROMACS yet. Visit the official resource below for manufacturer imagery.

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FAQ

Where is this product available?

Available via Bioconda and source compilation

How is pricing handled?

Prices reflect the source at its last check. Confirm current pricing and regional availability on the official site.

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Peer Reviews & Community Ratings

Feedback from researchers and computational biologists evaluating GROMACS.

5.0
★★★★★Based on 0 researcher evaluations
Biological Accuracy
4.8/5
Ease of Installation
4.3/5
Documentation & Code
4.6/5