GROMACS version: version 2021
GROMACS modification: No
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Hi all,
I’m trying to get a list of protein residues within a certain cutoff distance of one particular ligand residue. The command:
gmx select -f complex.pdb -s complex.pdb -on -select “group “Protein” and within 0.45 of resnr 2”
However, no matter the cutoff distance, the output index file contains all the residues of the Protein. Is this a bug or am I doing something wrong?
Best,
Pallavi