|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Thu, 12 Apr 2018 09:32:59 -0400|
Dear Axel,Thank you very much for you response.
My current study system not totally the same with the system of that paper.Also, the author did not reply me yet.However,I also need consider the plates as rigid body.
Briefly say,I just want to adjust commands to solve the problem show below snapshots.First one is taht snapshot (add pbc along x and y )with NVT,the pbc along x y have not broken(top figure).The second is snapshot under NPT .However, the pbc along x y direction have been broken(middle figure),since the box length were changed under NPT.
I wonder that there is any method can control system with NPT which result in non-broken x y direction boundary (means no change on x y box length).
note: When I use below command,the box length only extended on z direction.But the space have been extended too large(here I add pbc on z for visualize)（shown in bottom figure）.partial input:fix 6 water shake 0.0001 20 0 b 1 a 1fix 7 water npt temp $T $T 100.0 z 1.0 1.0 100.0 dilate water # control system only on z direcationfix 8 plate1 rigid/nvt single temp $T $T 100.0 force 1 off off off torque 1 off off offfix 9 plate2 rigid/nvt single temp $T $T 100.0 force 1 off off off torque 1 off off offfix 10 plates1 move linear 0.0 0.0 0.0 units box #fix plates 1fix 11 plates2 move linear 0.0 0.0 0.0 units box #fix plates 2