aiida-gromacs

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Jas Kalayan, James T. Gebbie-Rayet, Harry Swift
DOI: 10.5281/zenodo.18392289
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Scientific Computing and Data Management Research Data Management Practices Distributed and Parallel Computing Systems

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
27 January 2026