In this repository we present the source code of GROMACS MetaDump - a software tool for the automatic extraction of metadata from molecular dynamics (MD) simulations performed with GROMACS. GROMACS MetaDump captures all extractable simulation parameters, such as software version, force field, water model, box geometry, temperature, etc., and returns them in a structured JSON or YAML file. As a result, GROMACS MetaDump supports the creation of unified metadata annotations of MD simulations, making datasets indexable and findable in line with the FAIR principles.
If you found this tool helpful, please cite:
Rošinec, A., Slanináková, T., Pavlík, T. et al. Gromacs MetaDump: a tool for extracting GROMACS simulation metadata. J Cheminform 17, 160 (2025). https://doi.org/10.1186/s13321-025-01082-5
Available at https://gmd.ceitec.cz, where it is possible to obtain metadata after uploading a TPR file without need to install or run local scripts.
See the cli folder of this repository.
See the manual.
- Adrián Rošinec - [email protected]
- Ondřej Schindler - [email protected]
BSD 3-Clause License, see LICENSE file
Copyright (c) 2025, Masaryk University. All rights reserved.