MDTraj: A modern, open library for the analysis of molecular dynamics trajectories

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  • License: GNU Lesser General Public License v2 or later (LGPLv2+) (LGPLv2.1+)
  • Author: Robert McGibbon
  • Requires: Python >=3.9
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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, and trr, CHARMM / NAMD dcd, AMBER AMBER NetCDF, AMBER mdcrd, TINKER arc and MDTraj HDF5.

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