RT Journal Article
SR Electronic
T1 MDTraj: a modern, open library for the analysis of molecular dynamics trajectories
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 008896
DO 10.1101/008896
A1 Robert T. McGibbon
A1 Kyle A. Beauchamp
A1 Christian R. Schwantes
A1 Lee-Ping Wang
A1 Carlos X. Hernández
A1 Matthew P. Herrigan
A1 Thomas J. Lane
A1 Jason M. Swails
A1 Vijay S. Pande
YR 2014
UL http://biorxiv.org/content/early/2014/09/09/008896.abstract
AB Summary: MDTraj is a modern, lightweight and efficient software package for analyzing molecular dynamics simulations. MDTraj reads trajectory data from a wide variety of commonly used formats. It provides a large number of trajectory analysis capabilities including RMSD, DSSP secondary structure assignment and the extraction of common order parameters. The package has a strong focus on interoperability with the wider scientific Python ecosystem, bridging the gap between molecular dynamics data and the rapidly-growing collection of industry-standard statistical analysis and visualization tools in Python.Availability: Package downloads, detailed examples and full documentation are available at http://mdtraj.org. The source code is distributed under the GNU Lesser General Public License at https://github.com/simtk/mdtraj.