[gmx-users] how to simulate liquid-vapor interface of a solution at a low pressure

beibei parabola1981 at yahoo.com.cn
Thu Jun 12 08:44:37 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. If I used NPT emsemble in the second step, the box becomes smaller with the run time.  I want to know how to do when  I want to simulate the liquid-vapor interface of a solution at a low pressure.
  Thanks in advance.  
                                                                                        beibei

       
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