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ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
MIT License
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B-factor attention sampling #381

Closed stephaniewankowicz closed 2 months ago

stephaniewankowicz commented 7 months ago

To reduce the number of conformations into QP and MIPQ, we will do searching in 2 iterations:

For every chi angle: 1) do loose sampling with higher b-factors (~50) for the terminal atoms (or all for the first chi angle) and do a qp to get good estimates of where the conformation is 2) do much tighter sampling of the conformations along with sampling b-factors and do a qp and then miqp step. 3) move on with those conformations & b-factors to the next chi angle

stephaniewankowicz commented 2 months ago

Closing this because we are doing it with maxpooling.