Published November 6, 2015
| Version 1.5.0
Software
Open
mdtraj: MDTraj 1.5.0
Creators
- Robert T. McGibbon1
- Kyle Beauchamp
- Matthew Harrigan2
- Christoph Klein3
- Jason Swails4
- Carlos Hernández1
- Christian Schwantes5
- pfrstg
- Lee-Ping
- TJ Lane1
- Teng Lin6
- Tim Moore
- Martin K. Scherer7
- raviramanathan
- Joshua Adelman8
- ChayaSt
- gkiss
- Hai Nguyen4
- Yutong Zhao1
- msultan
- John Chodera9
- Andrea Zonca10
- Thomas Peulen
- Ondrej Marsalek1
- fabian-paul
- Anton Goloborodko11
- ag198912
- 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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Additional details
Related works
- Is supplement to
- https://github.com/mdtraj/mdtraj/tree/1.5.0 (URL)