2011/4/7 XiaoJing <[email protected]>:
I have fixed the substrate, and use "fix nve" combining "fix langevin" to
control Temperature. If I only use "fix nve", how do I control temperature
of the upper-region near surface？
you don't. this is more realistic. nature doesn't use a thermostat either.
you first equilibrate your system with a thermostat, if you are careful you
do it first for a while with a shorter and then with a longer damp factor.
having the thermostat on the lower layer(s) above the fixed atoms
emulates the coupling of the surface to the bulk.
just think about this for a while and you'll see. trust me.