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Research Tooling & Frameworks

GROMACS

GROMACS Development Team
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CategoryResearch Tooling & Frameworks
CompanyGROMACS Development Team
PriceFree Open Source
StatusStatus not confirmed
AvailabilityAvailable via Bioconda and source compilation
Last checked20/09/2026
FeaturesUnrivaled 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
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