MDAnalysis

Analysis of molecular simulations data with Python

Technologies

python
cython
c
c++
numpy

Topics

computational chemistry
cheminformatics
biophysics
molecular simulation
molecular dynamics
simulation
trajectory analysis
soft matter physics
materials
biochemistry
science
computational-chemistry
high-performance-computing
molecular-simulation
soft-matter-physics
https://www.mdanalysis.org
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Projects

Contributor

Cédric Bouysset

From RDKit to the Universe and back

The aim of the RDKit interoperability project is to give MDAnalysis the ability to use RDKit’s Chem.Mol structure as an input to an MDAnalysis’...

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Contributor

Yuxuan Zhuang

Serialize Universes for parallel

MDAnalysis is a flexible and relatively fast framework for complex analysis tasks in molecular dynamics (MD) simulations. To achieve a flawless...

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Contributor

Hugo MacDermott-Opeskin

Trajectory New Generation: the trajectory format for the future of simulation

Trajectory storage has always proved problematic for the molecular simulation community, as large volumes of data can be generated quickly....

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