Dear all,
I have a system containing water molecules confined between two parallel solid walls. I want to move the walls in the perpendicular direction (z) to adjust the initial pressure to a specific value. How can I do it?
It should be noted that I am using pppm algorithm with slab correction and so due to non-periodic condition in z direction, I cant use NPT ensemble.
Best wishes,
Omar
Dear all,
I have a system containing water molecules confined between two parallel
solid walls. I want to move the walls in the perpendicular direction (z) to
adjust the initial pressure to a specific value. How can I do it?
It should be noted that I am using pppm algorithm with slab correction and
so due to non-periodic condition in z direction, I cant use NPT ensemble.
you *can* use fix
npt for as long as you only couple the box change to x and y and keep z
unchanged, which is probably the simplest way to equilibrate your system to
the desired total pressure/density.
please note that there is a significant different between _using fix npt_
and _running in the NPT ensemble_.
you will *only* run in NPT ensemble if you use fix npt *and* have a fully
periodic system without walls and other fixes that manipulate the system.
axel.