[gmx-users] how to simulate liquid-vapor interface of a solution at a low pressure
Mark.Abraham at anu.edu.au
Thu Jun 12 09:24:28 CEST 2008
> Hi all,
> I want to simulate the liquid-vapor interface of I lithium
> bromide solution at 303K and 0.008bar. First I put the solution to a
> cubic box and used NPT ensemble to simulate. Then, I enlarged the box to
> form two liquid-vapor interface,and used NVT ensemble, but the pressure
> is not 0.008 bar.
You need to determine a volume that will lead to this pressure when the
system is equilibrated. Then you need to measure for long enough to get
a meaningful average pressure. Trial and error might be the most
effective approach. Best of luck!
> If I used NPT emsemble in the second step, the box
> becomes smaller with the run time.
Of course... you won't get phase separation at equilibrium in NPT unless
you happen to be at a critical point. Think about heating and cooling a
closed and open beaker of real water.
> I want to know how to do when I
> want to simulate the liquid-vapor interface of a solution at a low pressure.
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