Hello all!
I am a fairly new EMC user and have been using the package to build a“bulk mixture” system. Now I want to establish a box with non-periodic boundary condition in the z-direction. What commands are available to implement this operation?
（p.s.:My model is a polymer solution system. The solvent is DMAC, and the solute is polyamide acid）
Hope anyone’s kind response.
Thanks
Anna
Hi Anna,
EMC is a code to build condensed matter simulations, which assumes 3D periodicity. By design, it does not consider non-periodic boundary conditions, since insertion into a non-periodic direction would mean you could insert at infinity, which would make for an odd type of simulation. You could, however, omit periodicity in e.g. LAMMPS by using a 3D periodic system as input.
Dear Pieter,
A-ha! I have got it. Thank you so much for your response.
Best,
Anna