I would like to inquire if what I want to do is possible without modification of LAMMPS.
I have a multicomponent system made of polymer beads surrounding multiple nanoparticles (50-200). Is there a method to apply a chunk/atom bin/sphere for each nanoparticle center and then combine these chunks? In doing this, I would like to chunk all polymer beads into different chunks based on their residence in shells of different radius around nanoparticles.
As I mentioned, I have considered using fix chunk/atom bin/sphere but that would only accomplish what I need relative to a single origin and I can’t find a way to combine chunks from multiple chunk/atom fixes. An additional complication is that if an atom resides in two different shells with respect to two different nanoparticles, I would like the chunk combiner to prioritize the lesser chunk id (closer shell).
Another possibility that I see that would allow me to do this is to use “fix chunk/atom c_min_dist”, where c_min_dist is the minimum distance for each “polymer” atom to a nanoparticle center. Is there a method that would allow me to compute the pairwise distance for each polymer bead with all nanoparticle centers and store it as a per-atom vector? Then, I can assign the minimum of each per-atom vector of pairwise distances (again, 50-200) to atoms.
I would appreciate any guidance pointing me to the right direction. Thanks in advance!