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MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

Open access
Michaud‐Agrawal, Naveen, Denning, Elizabeth J., Woolf, Thomas B., Beckstein, Oliver·2011·Journal of Computational Chemistry

Abstract

MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance‐critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix‐based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011

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Metadata

Authors
Michaud‐Agrawal, N., Denning, E. J., Woolf, T. B., & Beckstein, O.
Venue
Journal of Computational Chemistry
Publisher
Wiley
Published
2011-04-15
Volume
32
Issue
10
Pages
2319-2327
ISSN
  • 0192-8651 (ISSN-L)
  • 1096-987X
OpenAlex
W2170711116
Cited by
4,486
References
2
FWCI
11.99
Type
journal article
Language
en
Open access
green

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