Clusters identification

LAMMPS LAMMPS Development
1

Hello,

I have a structure of particle and I’m trying to calculate the number of clusters, as well as the number of particles of each cluster.
The cutoff distance, that I have to specify for the clustering, depends on the size of the particles of the pair that I investigate.
With the compute cluster/atom command, I believe that I cannot specify the cutoff distance of the pair, but rather than the distance just for the type of particles.

Is there any other way to do such calculation?

Thanks a lot,
Nikos.

2

I am not aware of anything along the lines of what you are asking for within the LAMMPS distribution.
Your best option is probably to modify the existing compute so that it uses particle radii on top of a given cutoff when a corresponding keyword is added.

3

ok understood.
Thanks.