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© 2019 by SciPy.

Ioannis Paraskevakos
Max Linke
Shujie Fan

PMDA - Parallel Molecular Dynamics Analysis

PMDA is a Python library that provides parallel analysis algorithms based on MDAnalysis. With a simple map-reduce scheme from Dask library, PMDA provides pre-defined analysis tasks and a common interface to create user-defined analysis taks. Although still in alpha stage, it is already used on resources ranging from multi-core laptops to XSEDE supercomputers to speed up analysis of molecular dynamics trajectories. Shujie Fan, Max Linke, Ioannis Paraskevakos, Richard Gowers, Michael Gecht and Oliver Beckstein