Hi, beibei The first point made by Mark is to check whether volume stabilizes when the system is subjected to NPT simulation.
Regards, Yang Ye Mark Abraham wrote: > Please leave GROMACS-related correspondence on the GROMACS mailing list. > That way others can follow and contribute to the discussion, and it is > archived for people to search later. > > Mark > > -------- 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 <[EMAIL PROTECTED]> > To: [EMAIL PROTECTED] > > > > 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 > > 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. > > ------------------------------------------------------------------------ > 雅虎邮箱,您的终生邮箱! <http://cn.mail.yahoo.com/> > _______________________________________________ > 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 > > _______________________________________________ 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