[gmx-users] ANN: mdtraj 0.3 released

[Robert McGibbon]

I am pleased to announce the release of mdtraj 0.3.

Description
----------------
mdtraj is a library for loading, saving, and manipulating molecular dynamics
trajectories in the python programming language. It supports the RCSB PDB,
Gromacs XTC and TRR, CHARMM / NAMD DCD, AMBER binpos, AMBER
NetCDF and MDTraj HDF5 formats. It based on numpy and cython, and
licensed under the the GPL.

home page: http://rmcgibbo.github.io/mdtraj/
code (github): https://github.com/rmcgibbo/mdtraj
installation: pip install mdtraj

Highlights
--------------
- Cross-format trajectory file support, including memory efficient subsampled
  load operations.
- Fast RMSD calculations via Imran Haque's IRMSD library. This SSE2/3-based
  RMSD code computes protein optimal root-mean-square deviations using the
  quaternion characteristic polynomial (Theobald QCP) method at 4x the speed
  of the original Theobald code.
- mdconvert: a command-line script for converting trajectory files between
  all pairs of supported formats.

Enjoy!

-Robert