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Amber-MD / pytraj

Python interface of cpptraj
https://amber-md.github.io/pytraj
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Consider incorporating GraphVampNet into Pytraj #1664

Open hainm opened 4 months ago

hainm commented 4 months ago

GraphVampNet (see https://doi.org/10.1063/5.0085607 and https://github.com/ghorbanimahdi73/GraphVampNet)

GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules