[lammps-users] local diffusion and coordination numbers


I want to study local diffusion of water molecules e.g. molecules in certain distance of particular atoms of polymer chains. But I am not able to figure out convenient way to do so with lammps.



Not sure what you are asking. But LAMMPS can create
dump files that have snapshots of all your atoms
and molecules. So all the info is there for you
to post-process whatever you want. If you
know Python, you can write post-processing
tools in that - see the Pizza.py home page.