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calpolyccg / MDSAPT

SAPT energy calculator built using MDAnalysis and Psi4
GNU General Public License v3.0
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Identifying residues within a distance of specified residues #30

Open ifd3f opened 2 years ago

ifd3f commented 2 years ago

Be able to identify all the residues within a cutoff distance of a specified residue, and then do the pairwise analysis with each of them. Or if the choose multiple residues feature was in place, all of them.

ALescoulie commented 2 years ago

I'll create a notebook and try to implement this with the selection terminology