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Published November 6, 2015 | Version 1.5.0
Software Open

mdtraj: MDTraj 1.5.0

  • 1. Stanford University
  • 2. Pande Lab
  • 3. Vanderbilt University
  • 4. Rutgers University
  • 5. DeepMile Networks
  • 6. Schrödinger
  • 7. CMB group - Free University Berlin
  • 8. University of Pittsburgh
  • 9. Memorial Sloan-Kettering Cancer Center
  • 10. San Diego Supercomputer Center
  • 11. MIT
  • 12. Technische Universität München

Description

We're pleased to announce the 1.5 release of MDTraj. It contains new features, improvements, and bug fixes. Highlights of the changes for this version include:

  • Faster histogramming method in RDF calculations when supported by numpy (#952)
  • Improved support for mol2 reading (#945)
  • Support for IPython/Jupyter 4 (#935)
  • Improved support for Amber NetCDF writing (#939)
  • Fix handling of periodic boundaries for distance calculations for general triclinic unit cells (#930)
  • Support different reference and query indices for superposition and RMSD calculation (#915)
  • Fix dcd reading bug under Windows (#905)
  • Trajectories have a hash implementation (#898)
  • Fixes for Hoomd (#900, #885)
  • Support files (devtools/, setup.py, .travis.yml) are BSD licensed (#891, #893)
  • Fixes for Lammpstrj (#861)
  • Support for one letter amino acid codes (#871)
  • Trajectory smoothing using a Buttersworth filter (#962)
  • New functions for computing dihedral indices from a topology (#972)
  • Improvements to build process (#955, #954, #941, #943, #942, #934)

Thanks to all the contributors for making this release possible.

Files

mdtraj-1.5.0.zip

Files (18.2 MB)

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