[gmx-users] Pairwise distances from COM of residues

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Sat Mar 9 15:00:33 CET 2019

Hi all,

My protein is 168 amino acid residues long. I want to calculate the pairwise distance between the COM of each individual residue and my ligand molecules during my trajectory. As I have 168 amino acids, this will take ages if I run the gmx pairdist code each time. I was wondering whether there is a way to run this calculation via a script in gromacs?


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