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20 hours ago •
mdtraj
mdtraj
Molecular dynamics trajectory analysis in Tensorflow
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@mpharrigan, thanks for writing your [Tensorflow RMSD article](https://towardsdatascience.com/tensorflow-rmsd-using-tensorflow-for-things-it-was-not-designed-to-do-ada4c9aa0ea2) article. This looks very cool & I'm excited to learn about the RMSD distance metric! Based on my reading I have a...
Write a CUDA implementation of the op. Maybe wrap something like https://github.com/victor-gil-sepulveda/pyRMSD
In the op, I make a copy of the input arrays so I can use the rmsd library's centering routine, which modifies arrays in place. Per the tensorflow tutorial, the...