[gmx-users] NVT ensemble for simulating of carbon nanotube (as drug delivery)

[afsaneh maleki]

Hi all
I have two questions:

1-      Is it correct to apply statistical ensemble NVT (N=constant,
T=constant) for simulating of carbon nanotube (as drug delivery)?  It
doesn’t leads to a pressure in the system that is far from normal pressure?
Some Author use VNT and the other use NPT. In the other word, when we can
use NVT ensemble to simulation CNT (as drug delivery)?

2-      How to distinguish between infinite CNT and finite CNT with command
in .mdp file?
Thanks in advance