Dear LAMMPS users, As I am a new LAMMPS user, I could not figure out how to prepare an input script to calculate the stress-strain curve of a polymers system. Can someone please provide me a sample input script of it? Thanks in advance. Kind Regards Alehmn
See the attached input script that performs uniaxial deformation (along the x-direction) for a Kremer-Grest polymer system. The units are in non-dimensional LJ units. The first section relaxes the polymer chains subject to NPT ensemble, and the second part of the script deforms the polymer system under NVT ensemble. It is important to unfix the NPT ensemble when you deform the polymer using fix deform hence fix deform must be run under NVT ensemble.
The attached input script will require the external data file that consists xyz coordinates of your polymer system.
stress_strain_polymer.in (1022 Bytes)