Hi,
I'm pleased on announce the release of MDTraj 0.5.0, a python library
for manipulating
molecular dynamics trajectories with wide cross-format support and a
focus on speed.
Sources and binary installers can be found at
https://pypi.python.org/pypi/mdtraj, or
installed via easy_install / pip. Documentation, including many new
examples, can
be found at
http://mdtraj.s3.amazonaws.com/index.html.
A big thanks goes out to Kyle Beauchamp and Ravi Ramanathan for
contributing
patches and code reviews.
-Robert
What's New
----------------
- Numerous bug fixes
- Much improved coverage of the test suite.
- Removed cffi dependency for accelerated geometry code
- Faster multi-trajectory loading
- MSMBuilder2 LH5 format support
- Change license from GPL to LGPL
- More convenience methods on Topology
- PDB writer writes connect records
- Hydrogen bond identification with baker_hubbard
- Rotation/translation to superpose trajectories
- New RMSD API. It's much simpler and much more memory efficient
- Full support for computing all of the chi angles
- Add seek/tell methods to all of the trajectory file objects
- New top level memory efficient iterload method for chunked trajectory
loading
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Received on Fri Jan 03 2014 - 23:30:02 PST
