[gmx-users] 2-D liquid

[Dr. Vitaly Chaban]

I believe 2D liquid is a liquid film. If so, none of your options will work.

You need to surround the liquid film with a layer of vacuum and
simulate NVE ensemble.


Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Wed, Oct 15, 2014 at 6:06 AM, Cai <caizkun at gmail.com> wrote:
> Hi users,
>
> I am trying to simulate 2-d liquids interacting with simple potential like
> Lennard-Jones potential.
>
> Can it be done by specifying "pcoupletype = semiisotropic" in the .mdp
> file? I mean enforcing a normal pressure in x-y direction while very high
> pressure in z direction to constrain the motion in z.
>
> Or do I need to define walls in the z direction?
>
> Does anyone have similar experience? Your help are highly appreciated!
>
>
> Cai
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.