MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories.

  title={MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories.},
  author={Robert T McGibbon and Kyle Beauchamp and Matthew P. Harrigan and Christoph Klein and Jason M. Swails and Carlos X. Hern{\'a}ndez and Christian Schwantes and Lee-Ping Wang and Thomas Lane and Vijay S. Pande},
  journal={Biophysical journal},
  volume={109 8},
As molecular dynamics (MD) simulations continue to evolve into powerful computational tools for studying complex biomolecular systems, the necessity of flexible and easy-to-use software tools for the analysis of these simulations is growing. We have developed MDTraj, a modern, lightweight, and fast software package for analyzing MD simulations. MDTraj reads and writes trajectory data in a wide variety of commonly used formats. It provides a large number of trajectory analysis capabilities… CONTINUE READING
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