[gmx-users] [Fwd: some questions about simulate a liquid-vapor interface of a solution, many thanks]
leafyoung at yahoo.com
Fri Jun 13 05:15:08 CEST 2008
The first point made by Mark is to check whether volume stabilizes when
the system is subjected to NPT simulation.
Mark Abraham wrote:
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> -------- Original Message --------
> Subject: some questions about simulate a liquid-vapor interface of a
> solution, many thanks
> Date: Thu, 12 Jun 2008 22:40:05 +0800 (CST)
> From: beibei <parabola1981 at yahoo.com.cn>
> To: mark.abraham at anu.edu.au
> Hi, Mark
> Thank you very much to your reply. I cannot undersand some points in
> your reply. How to compute the volume that will lead to this pressure
> when the system is equilibrated? in addition, do you mean the sysytem is
> sandwich box or the cubic box?
> looking forward to your advice. Thank you very much.
> Best wishes.
> beibei wrote:
>> 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
>> form two liquid-vapor interface,and used NVT ensemble, but the
>> 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
> 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
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