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
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.
اطلاعات با مراجع رسمی تطبیق داده شده است؛ آزمایشگاهی نیست. منبع استناد · آخرین بازبینی: 20/09/2026, 11:10:15 UTC
قابلیتهای کلیدی
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
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 queried from Europe PMC and PubMed for GROMACS.
⏳ Querying Europe PMC & PubMed for indexed publications...
مشخصات فنی و محاسباتی
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