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multi-ego / multi-eGO

Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
GNU General Public License v3.0
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cmdata: implement group selection #194

Open carlocamilloni opened 1 year ago

carlocamilloni commented 1 year ago

if you have a tpr with more molecules (eg solvent) and try to select only protein it hangs or fail

carlocamilloni commented 7 months ago

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