[gmx-users] Pairwise distances from COM of residues

[Pandya, Akash]

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?


Akash