[gmx-users] Pairwise distances from COM of residues

[Mark Abraham]

Hi,

The gmx pairdist tool has a lot of capabilities that look like you can
already do exactly what you want, either with multiple selections or well
chosen grouping within selections. Do check the docs.

Mark

On Sat., 9 Mar. 2019, 15:00 Pandya, Akash, <akash.pandya.15 at ucl.ac.uk>
wrote:

> 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
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