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Author:
None
Summary:
aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sampleand understand rare transition events.
Latest version:
0.9.3
Required dependencies:
asyncmd
|
cython
|
h5py
|
mdtraj
|
networkx
|
numpy
|
openpathsampling
Optional dependencies:
aimmd
|
coverage
|
ipywidgets
|
jupyterlab
|
mdanalysis
|
myst-nb
|
pooch
|
pylint
|
pytest
|
pytest-asyncio
|
pytest-cov
|
sphinx
|
sphinx-book-theme
|
tqdm
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