Dear LAMMPS users,
In brief summary, I have a system of silver nanoparticles in aggregates condition and I successfully obtained the cluster size distribution using the following command:
compute cluster 1 cluster/atom 2.9
compute cc1 1 chunk/atom c_cluster compress yes
compute size 1 property/chunk cc1 count
fix 2 1 ave/histo 10000 1 10000 0 30 30 c_size mode vector ave one beyond ignore file tmp.histo
However, I would like to obtain each cluster total charged to analyze the charge distribution. Has anyone tried to implement cluster/atom command to do this? Any suggestion is welcome.
Thank you.
Best Regards,
Kristanto
Dear LAMMPS users,
In brief summary, I have a system of silver nanoparticles in aggregates
condition and I successfully obtained the cluster size distribution using
the following command:
compute cluster 1 cluster/atom 2.9
compute cc1 1 chunk/atom c_cluster compress yes
compute size 1 property/chunk cc1 count
fix 2 1 ave/histo 10000 1 10000 0 30 30 c_size mode vector ave one beyond ignore file tmp.histo
However, I would like to obtain each cluster total charged to analyze the
charge distribution. Has anyone tried to implement cluster/atom command to
do this? Any suggestion is welcome.
to compute the charge for each cluster, you can use something like this:
compute cluster all cluster/atom 2.9
compute cc1 all chunk/atom c_cluster compress yes
compute pa1 all property/atom q
fix oc1 all ave/chunk 10000 1 10000 cc1 c_pa1 file
chunk-charge.dat norm none
axel.
Dear Alex,
Thank you for your prompt reply and suggestion. It’s really helpful.
Best Regards,
Kristanto