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with the new cmdata group selection is not included so does not give errors. If we want to implement it I think it should only focus on giving the possibility to select subset of molecules and not subset of atoms, otherwise the output interpretation by make_mat could become too complicated
carlocamilloni
changed the title
cmdata: group selection does not work yet
cmdata: implement group selection
Mar 27, 2024
if you have a tpr with more molecules (eg solvent) and try to select only protein it hangs or fail
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