Hi, I’m doing a voronoi analysis looking for interstitials. Now if I group atoms with occupancy > 1, I get multiple atoms, but in most cases, one of those atoms is the “host” atom of the cell and the others are interstitials. I’d like a way to screen out that host atom and just get the other(s). So what I’d like to do is ignore the atoms that are within some distance of the cell center, but not entirely sure how to do that. I have the original atom centers stored in a store/state fix, so I’d like to somehow query that fix to get all atoms in the sites that have occupancy > 1 then check the distances to the “center” atom, and create a group based on all those atoms that pass the test. Is that possible?
Right now I have a per-atom variable that flags atoms (really sites) with occupancy>1, but not sure how I can make a list of atoms at each of those sites, and then for each of those sites I’ll need to find the distance to the atom associated with that site in the store/state fix.
Unless of course someone has any better ideas!