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 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. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
