question about fix ttm

Dear developers and users,

Recently I was trying to use "fix ttm" to study the electron-phonon interactions in a finite system as shown in the scratch below. The domain is setup as an isolated copper/silicon block sitting in a 3D all-periodic domain with void regions. I noticed that there is an all-periodic boundary requirement for this command. However, when issuing the command, a group-ID can be specified.

Paul can answer this - he's back in town next week.


The electronic grid covers the entire 3D domain and uses periodic BCs in all 3 directions. So, no, you can't confine the grid to your "copper" region unless you modify the code accordingly.