I have a problem which confused me for long time when I simulate the relatie sliding of walls in a Double-walled carbon nanotube. I fix the inner tube in NVT ensemble with 300K and move the outer tube partially. My command like this:
fix 1 inner nvt temp 300 300 0.1
fix_modify 1 energy yes
fix 2 part_of_outer move linear 0 0 0.5
Wth the inner tube partially fixed, I want to know whicn ensemble or what commands I should use to the other part of the outer tube, to keep the temperature of the outer tube close to the inner tube. At the same time, I don’t want another NVT to exchange energy with outer tube and I also found “fix 3 outer_part nvt temp 300 300 0.1” doesn’t work as I wish, the temperature get stable at far away for 300K(250K for translation motion and 600K for rotation). I just hope the outer tube could be near 300K only with the inner tube affect.
Do you think this possible? I get struck in this problem for dozens of days. Any help will be appreciated. Thanks very much!