Precomputed charges #435
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Precomputed charges #435
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… flow of the prep step
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I did some tests comparing jsons with pre-computed and re-computed charges and everything seems to match. Everything should work now. There was some confusion because the charges stored in the polymer object when using the python API don't match what is printed in the json. I'm not sure if that's a bug, or if I'm missing something. |
…file; rename option to compute_charges
1) list dependencies 2) add notes for Python 3.8
remove references in personal repo
temporarily, install prody from its repo for numpy2 compatibility
to instruction for creating a virt env for the tutorials
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diogomart
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Jan 27, 2026
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Awesome, so much faster now
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Not finished, still needs testing.This PR allows the option to skip charge computation and read from a template of precomputed charges stored in
template_charges.json.