Universal machine-learning models for advanced atomistic simulations
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Molecular Dynamics GitHub Repositories (2026) · Open Source Tools
Discover the best Molecular Dynamics open source repositories on GitHub. Explore trending tools, live star counts, source code, and developer projects updated daily.
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10 matching projects · updated Nov 12, 2026
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Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
↑ +7 today
Public development project of the LAMMPS MD software package
↑ +3 today
Software for automated molecular dynamics exploration
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Development version of plumed 2
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Powerful, efficient particle trajectory analysis in scientific Python.
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GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
↑ +1 today
Fast building, analysis, simulation and visualization of atomistic systems, in Python.
↑ +1 today
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
↑ +1 today
Protein and molecule viewer, editor, simulator
↑ +1 today
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