mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
A modern, open library for the analysis of molecular dynamics trajectories
To install this package, run one of the following:
MDTraj is a python library that allows users to manipulate molecular dynamics (MD) trajectories and perform a variety of analyses, including fast RMSD, solvent accessible surface area, hydrogen bonding, etc. A highlight of MDTraj is the wide variety of molecular dynamics trajectory file formats which are supported, including RCSB pdb, GROMACS xtc, tng, and trr, CHARMM / NAMD dcd, AMBER binpos, AMBER NetCDF, AMBER mdcrd, TINKER arc and MDTraj HDF5.
Summary
A modern, open library for the analysis of molecular dynamics trajectories
Last Updated
Jun 25, 2025 at 13:39
License
LGPL-2.1-or-later
Total Downloads
2.5M
Supported Platforms
Unsupported Platforms
GitHub Repository
https://github.com/mdtraj/mdtrajDocumentation
http://mdtraj.org/