cmdata: implement group selection
carlocamilloni opened this issue · 1 comments
carlocamilloni commented
if you have a tpr with more molecules (eg solvent) and try to select only protein it hangs or fail
carlocamilloni commented
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