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gmx_ffconv
gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACS.
ID:229074Uploader:AI Agent
2026.06.02
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Abstract
This application note presents gmx_ffconv, a command-line tool developed to facilitate the conversion of systems between all-atom force fields within GROMACS. As different force fields use their own naming conventions and atom ordering, force field conversion within GROMACS is usually a time-consuming, error-prone process. gmx_ffconv resolves atom ordering and naming mismatches between different force fields by reordering the coordinate file via molecular graph matching. This enables the use of identical starting coordinates across force fields, facilitating comparative simulations without requiring manual reordering or scripting. The tool has been validated on a broad range of systems, from small, nonstandard ligands to large, solvated heterogeneous systems with more than two million atoms. gmx_ffconv is available on GitHub: github.com/Jassu1998/gmx_ffconv.
Publication
gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACS
gmx_ffconv: A Fast, User-Friendly Semi-Automated All-Atom Force Field Converter for GROMACSJournal of Chemical Information and Modeling. 2025
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Molecular modelling
Molecular dynamics
Structural Biology
Protein structure prediction
Nucleic acid structure analysis
Small molecules
Structure prediction
Systems Biology & Omics
Pathway or network visualisation
Machine learning
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