Hi all,
I want to generate a fcc surface 111 with multiple layers.
I created a surface that is composed of 3 layers, however,
I would like to know how I can assign the atoms of each
layer to a specific group . Eg groups layer1 , layer2 , etc ...
I see that the only way would be to generate a region for each
layer , however , it seems a bit cumbersome if you need
more than 3 layers.
The reason for doing this is that I want to apply a different
thermostat at each layer.
Any recommendation?
Cheers
The group command tells you all the ways to assign atoms to
groups. There can only at most 32 groups. Regions seems
reasonable. You could also assign different atom types
to different layers, then types -> groups. I’ll also not that
compute temp/profile or compute temp/chunk can also be
used with thermostatting and can both bin up atoms spatially.
That would be a model where you used a single thermostat
but let it act differently on different layers of atoms, which
may not be what you want.
Steve