|From:||Yakang JIN <yjinam@...6715...>|
|Date:||Sat, 5 May 2018 14:30:17 +0000|
Dear LAMMPS Users,
In order to realize the poiseuille flow, generally, we build a system including fluids and medium. In most cases, we only fix the medium and impose NVT ensemble to fluids. Herein, I am confused about the choice of ensemble for flexible system.
Basically we have two choices:
1: Just give NVT ensemble to the moving part, and modify the temperature by water temperature excluding the moving direction, by the following command
compute Twater water temp/partial 1 1 0
fix 1 movepart nvt temp 300.0 300.0 100.0
fix_modify 1 temp Twater
2. Give NVT ensemble to the flexible underlying medium to control the temperature, and meanwhile give NVE to fluids .
fix 1 surface nvt temp 300.0 300.0 100.0
fix 2 water nve
which one should be better and physically reasonable?
And I have tested these two cases, it seems that the outcome temperature from the second one gives better results.
Hope to hear from soon. Thank you very much.