MDAnalysis: a toolkit for the analysis of molecular dynamics simulations.
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ABSTRACT:
SUBMITTER: Michaud-Agrawal N
PROVIDER: S-EPMC3144279 | biostudies-literature | 2011 Jul
REPOSITORIES: biostudies-literature
Publications
MDAnalysis: a toolkit for the analysis of molecular dynamics simulations.
Michaud-Agrawal Naveen N Denning Elizabeth J EJ Woolf Thomas B TB Beckstein Oliver O
Journal of computational chemistry 20110415 10
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 Prote ...[more]
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