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                                            Anton Ariel Hanke

Hydrogen addition problems with non-experimental input structures

Just for documentation purposes, I have encountered this bug with other nn-predictors similar to Alphafold as well (ABodyBuilder2 -- specifically the nanobody predictor). Sadly I can not share the structures...

Gromacs TPR file `u.atoms.ids` starts from 0

Dear @IAlibay and @orbeckst, Thank you for the responses. Then it was a mistake on my part, assuming that the TPR file starts from 1, apologies. Still to me this...