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 …more
Abstract:
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
 

Keywords

Molecular dynamics simulations Gromacs software FAIR principles metadata generation metadata serialization
 
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

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