Shear modulus

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1

Dear LAMMPS users,

I am currently running a DPD simulation of polymer system (solvent + polymer network) and I am trying to measure shear modulus. To do this I have taken a periodic triclinic cell (which is filled with polymer network) and I have sheared the box using fix deform (sheared xz plane). Once I shear to a given strain I allow the system to equilibriate, then I shear and equilibriate again and so on. When I use fix deform I remap velocities. To calculate the shear modulus I compute the stress tensor and take shear modulus as stress_xz / strain_xz.

I was wondering is this an acceptable method for measuring the shear modulus or am I making some incorrect assumptions.

Thanks,

Martin

2

It seems like a fine approach. There is also a shear example shipped with the LAMMPS distribution that uses a different approach.

Ray