[gmx-users] [ANN] MDTraj 1.0: Trajectory Analysis in Python

Robert McGibbon rmcgibbo at gmail.com
Mon Sep 8 22:24:57 CEST 2014


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 and writes 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 and 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.

Robert T. McGibbon and the MDTraj Development Team

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