VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Jul 20 2021 - 11:28:24 CDT

I used frequently

> set sel [atomselect top protein]
> set pos [measure avpos $sel]
> $sel set {x y z} $pos ; #Moves the selected atoms to the average positions
> computed in the previous step
> $sel writepdb avpos.pdb
>
as graciously indicated by Josh Vermaas. Now a reviewer asks to add +-
errors in a table of selected interatomic distances (evaluated from
averaged structures) between receptor and non-bonded ligand. Can any script
aid that?

Thanks

Francesco Pietra