Published March 2, 2026 | Version 2.2.1
Software Open

aiida-gromacs

Authors/Creators

  • 1. STFC, Scientific Computing

Description

The GROMACS plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations. This plugin is being developed as part of the Physical Sciences Data Infrastructure programme to improve the practices around data within the Physical Sciences remit area within the UK.

Notes

If you use this software, please cite it using the metadata from this file.

Files

CCPBioSim/aiida-gromacs-2.2.1.zip

Files (13.0 MB)

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md5:74d34b63acac7144ef0d9d6a9c28044b
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Additional details

Related works

Is supplement to
Software: https://github.com/CCPBioSim/aiida-gromacs/tree/2.2.1 (URL)

Software

Repository URL
https://github.com/CCPBioSim/aiida-gromacs