Calculating rotational diffusion constant in LAMMPS for a single particle

I apologize, I should have been more clear about this, This particle is a janus particle in a polymeric environment(The polymers although have atom_style bond as they correspond to bead and spring polymer).

I apologize, I should have been more clear about this, This particle is a janus particle in a polymeric environment(The polymers although have atom_style bond as they correspond to bead and spring polymer).

there are no provisions for computing rotational diffusion in LAMMPS. you have to do it in post-processing or add corresponding C++ code to LAMMPS. it would be difficult to get converged statistics for a single particle, too.

axel.

Thankyou for the prompt response, I’ll look into it right away.

I remember way back when a student in our group calculated this by numerically integrating the angular momentum. You could achieve that in lammps with the “trap” function and some variables I think.