virtualramblas/gromacs_smolagent
An HF's Smolagent to automate molecular dynamics simulations using GROMACS.
This project helps scientists automate and streamline molecular dynamics simulations using GROMACS. You input a protein structure (PDB file) and the system automatically prepares simulation files, runs energy minimization and equilibration, and generates plots. It's designed for researchers, computational biologists, or materials scientists who frequently perform molecular dynamics studies.
Use this if you need to quickly set up, run, and analyze initial phases of GROMACS molecular dynamics simulations for biomolecules or materials, without extensive manual scripting.
Not ideal if you require advanced, highly customized simulation protocols or need to run on Windows, as it currently supports only Linux and MacOS.
Stars
10
Forks
—
Language
Python
License
Apache-2.0
Category
Last pushed
Feb 05, 2026
Commits (30d)
0
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