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ZENODO
Software . 2026
License: http://opensource.org/licenses/MIT
Data sources: ZENODO
ZENODO
Software . 2026
License: https://opensource.org/licenses/MIT
Data sources: Datacite
ZENODO
Software . 2026
License: https://opensource.org/licenses/MIT
Data sources: Datacite
ZENODO
Software . 2026
License: https://opensource.org/licenses/MIT
Data sources: Datacite
ZENODO
Software . 2026
License: https://opensource.org/licenses/MIT
Data sources: Datacite
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aiida-gromacs

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 27 Jan 2026Publisher:Zenodo
Authors: Kalayan, Jas; Gebbie-Rayet, James; Swift, Harry;
Code repository: https://github.com/CCPBioSim/aiida-gromacs/tree/2.1.2

doi: 10.5281/zenodo.18392289 , 10.5281/zenodo.18835974 , 10.5281/zenodo.18838601 , 10.5281/zenodo.18392290

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.

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

Keywords

FAIR data, Provenance, Simulation

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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average