Python interface of cpptraj
☆188Jan 20, 2026Updated last month
Alternatives and similar repositories for pytraj
Users that are interested in pytraj are comparing it to the libraries listed below
Sorting:
- Biomolecular simulation trajectory/data analysis.☆163Feb 20, 2026Updated last week
- An open library for the analysis of molecular dynamics trajectories☆701Updated this week
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆337Updated this week
- PDBFixer fixes problems in PDB files☆626Oct 30, 2025Updated 4 months ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,540Feb 19, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- A Python Package for Protein Dynamics Analysis☆529Feb 13, 2026Updated 2 weeks ago
- Jupyter widget to interactively view molecular structures and trajectories☆913Feb 2, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Updated this week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆166Feb 16, 2026Updated 2 weeks ago
- HTMD: Programming Environment for Molecular Discovery☆273Nov 27, 2025Updated 3 months ago
- A dependency-free cross-platform swiss army knife for PDB files.☆444Feb 3, 2026Updated last month
- ☆137Aug 9, 2016Updated 9 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆350Jan 6, 2026Updated last month
- A Python API for the RCSB Protein Data Bank (PDB)☆334Jun 4, 2025Updated 8 months ago
- Development version of plumed 2☆483Feb 23, 2026Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆380Sep 16, 2025Updated 5 months ago
- Molecular Query Language☆35Jun 24, 2024Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Jan 27, 2026Updated last month
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,803Feb 24, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆185Sep 4, 2025Updated 5 months ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Dec 22, 2025Updated 2 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆245Feb 18, 2026Updated last week
- Tinker: Software Tools for Molecular Design☆161Feb 4, 2026Updated 3 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆649Oct 30, 2025Updated 4 months ago
- Software for biomolecular electrostatics and solvation calculations☆126Sep 7, 2024Updated last year
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆210Feb 23, 2026Updated last week
- Analysis of non-covalent interactions in MD trajectories☆67Jan 3, 2025Updated last year
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- Control PyMOL sessions via IPython☆61Nov 3, 2022Updated 3 years ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆128Apr 25, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆135May 24, 2024Updated last year