[lammps-users] calculating Young's modulus

Why not try a larger group of atoms rather than just 50?

Also, I'm not sure that you need to be scaling up your stress calculation. You're multiplying by a ratio of atoms in the stress group to total atoms. Since you're already multiplying by the volume, I think what you get is already the stress.



Doesn't the pressure calculation involve all atoms in the simulation domain, rather than a subset of atoms (like a transverse cross-section)? How can I specify the cross-section at which pzz is calculated?

The fluctuations in the calculated stress are very high (high -ve and +ve values) and time averaging doesn't seem to help much. Do you have any suggestions on how to reduce the fluctuations before resorting to averaging?

Thanks again