[lammps-users] From Ajay Vadakkepatt

Authors: A. Jabbarzadeh, J. D. Atkinson and R. I. Tanner*

Source: J. Non-Newtonian Fluid Mech., 77 (1998) 53–78


I am a new lammps user (and a new research student too). I am presently trying to validate my computational experiments with a paper in the literature. I wanted to calculate the structural properties like density profiles, bond angle and dihedral angle distribution funtions and average end to end distance of the molecules after equilibration. I have been able to obtain density profiles through LAMMPS. Is there a way to find the other structural properties mentioned before.

I am not sure whether I have made the problem statement clear. For clarification, I am copying and pasting the some “parts” of the abstract of the paper in the literature here, relevant to my query.

You'll either need to post-process the quantities you
mention or write/add a compute or fix to LAMMPS
that computes what you want.