Enhancing the FAIRness of Gromacs software: Adding support to extract metadata in JSON/YAML formats – Bc. Róbert Randiak
Bc. Róbert Randiak
Bachelor's thesis
Enhancing the FAIRness of Gromacs software: Adding support to extract metadata in JSON/YAML formats
Enhancing the FAIRness of Gromacs software: Adding support to extract metadata in JSON/YAML formats
Abstract:
Cieľom tejto práce je adresovať problém nedostatku FAIR-ovosti - Findability (nájditeľnosť), Accessibility (prístupnosť), Interoperability (interoperabilita) a Reusability (opätovná použiteľnosť) - v dátach simulácií molekulovej dynamiky, so špecifickým zameraním na súbory generované pomocou populárneho softvéru Gromacs. Práca skúma nedostatky v serializácii týchto súborov, ktoré sú hlavným faktorom …moreAbstract:
The objective of this thesis is to address the issue of the lack of FAIR- ness (Findability, Accessibility, Interoperability, and Reusability) in molecular dynamics simulation data, with a specific focus on datasets generated using the popular software Gromacs. The thesis examines the deficiency in serialization of these datasets, which is a primary factor contributing to the lack of FAIRness. Throughout …more
Language used: English
Date on which the thesis was submitted / produced: 23. 5. 2024
Identifier:
https://is.muni.cz/th/r6xcy/
Thesis defence
- Date of defence: 26. 6. 2024
- Supervisor: RNDr. Tomáš Raček, Ph.D.
- Reader: Mgr. Ing. Tomáš Svoboda
Citation record
ISO 690-compliant citation record:
RANDIAK, Róbert. \textit{Enhancing the FAIRness of Gromacs software: Adding support to extract metadata in JSON/YAML formats}. Online. Bachelor's thesis. Brno: Masaryk University, Faculty of Informatics. 2024. Available from: https://theses.cz/id/5d6qos/.
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Institution archiving the thesis and making it accessible: Masarykova univerzita, Fakulta informatikyMasaryk University
Faculty of InformaticsBachelor programme / field:
Informatics / Informatics
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