[gmx-users] 2-D liquid
Dr. Vitaly Chaban
vvchaban at gmail.com
Wed Oct 15 09:15:45 CEST 2014
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!
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