Hi, all users,
I am using langevin dynamics in lammps to study the particles aggregation in solvent, and a lots of cluster formed in the system at the end of computation,and i want to know the size of the cluster and its inner structure , and the number of particles in the cluster. The “compute cluster/atom” command
in lammps define a computation that assigns each atom to a cluster ID, but how can i output the properties of the cluster,such as the number of particles, the gyration size and the inner structure?
I wonder if anybody can give me any tip or advise on how i can solve this problem.Thank you in advance!
best
Xuepeng
Hi, all users,
I am using langevin dynamics in lammps to study the particles aggregation in
solvent, and a lots of cluster formed in the system at the end of
computation,and i want to know the size of the cluster and its inner
structure , and the number of particles in the cluster. The "compute
cluster/atom" command
in lammps define a computation that assigns each atom to a cluster ID, but
how can i output the properties of the cluster,such as the number of
particles, the gyration size and the inner structure?
at the moment, the best option is to post-process your trajectory
using the cluster id assignments. at the LAMMPS workshop last week,
steve and i talked to people working on ways to incorporate (some of)
this kind of analysis into LAMMPS directly, but it is far from
trivial. so don't hold your breath.
axel