MDAnalysis is a Python library to analyze molecular dynamics simulations.
☆1,556Mar 13, 2026Updated last week
Alternatives and similar repositories for mdanalysis
Users that are interested in mdanalysis are comparing it to the libraries listed below
Sorting:
- An open library for the analysis of molecular dynamics trajectories☆705Mar 12, 2026Updated last week
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,817Mar 12, 2026Updated last week
- Parameter/topology editor and molecular simulator☆449Jan 12, 2026Updated 2 months ago
- Jupyter widget to interactively view molecular structures and trajectories☆914Feb 2, 2026Updated last month
- Packmol - Initial configurations for molecular dynamics simulations☆346Feb 10, 2026Updated last month
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated last month
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆187Sep 4, 2025Updated 6 months ago
- PDBFixer fixes problems in PDB files☆631Mar 10, 2026Updated last week
- Development version of plumed 2☆486Mar 11, 2026Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆385Updated this week
- Python interface of cpptraj☆188Mar 6, 2026Updated last week
- Public development project of the LAMMPS MD software package☆2,821Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆688Jan 7, 2026Updated 2 months ago
- a python package for the interfacial analysis of molecular simulations☆94Mar 9, 2026Updated last week
- the simple alchemistry library☆235Jan 23, 2026Updated last month
- Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/…☆880Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- HTMD: Programming Environment for Molecular Discovery☆273Mar 4, 2026Updated 2 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆339Feb 25, 2026Updated 3 weeks ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆81Sep 5, 2024Updated last year
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,892Mar 13, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆352Mar 4, 2026Updated 2 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆294Feb 12, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- Collective variables library for molecular simulation and analysis programs☆236Mar 6, 2026Updated 2 weeks ago
- Powerful, efficient particle trajectory analysis in scientific Python.☆316Updated this week
- LOOS: a lightweight object-oriented structure analysis library☆128Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,149Mar 5, 2026Updated 2 weeks ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆312Nov 17, 2025Updated 4 months ago
- A hierarchical, component based molecule builder☆209Mar 13, 2026Updated last week
- Biomolecular simulation trajectory/data analysis.☆163Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆200Jul 6, 2023Updated 2 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- A Python Package for Protein Dynamics Analysis☆534Mar 9, 2026Updated last week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆247Feb 18, 2026Updated last month
- Force fields produced by the Open Force Field Initiative☆180Mar 4, 2026Updated 2 weeks ago
- Systematic force field optimization.☆158Mar 7, 2026Updated last week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆655Oct 30, 2025Updated 4 months ago