MDTraj 1.0: Trajectory Analysis in Python

We are happy to announce the 1.0 release of MDTraj!

MDTraj is a modern, lightweight and efficient software package for analyzing molecular dynamics trajectories. It reads trajectory data from a wide variety of formats, including those used by AMBER, GROMACS, CHARMM, NAMD and TINKER. The package has a strong focus on interoperability with the wider scientific Python ecosystem.

The 1.0 release indicates substantial stabilization of the package, and a strong commitment to backward compatibility. New features since the 0.9 release include interactive WebGL-based protein visualization in IPython notebook and a full implementation of DSSP secondary structure assignment.

More information, detailed release notes, downloads and a large number of example analysis notebooks can be found at http://mdtraj.org. Get involved with the code at https://github.com/simtk/mdtraj!