Hello,
I'm wondering if it's possible to created a 3D non-periodic rock-salt crystal (say 12x12x12) with an arbitrarily sized vacuum slab in all 3 axes using a purely elastic bounding box/hard wall? I want to use the canonical ensemble for dynamics.
Many thanks!
NS
I'm wondering if it's possible to created a 3D non-periodic rock-salt crystal (say 12x12x12) with an arbitrarily sized vacuum slab in all 3 axes using a purely elastic bounding box/hard wall? I want to use the canonical ensemble for dynamics.
Many thanks!
NS