[gmx-users] Re: density profile

[Dr. Vitaly Chaban]

Hi Elisabeth -


On Sun, Mar 31, 2013 at 8:28 PM, Elisabeth <katesedate at gmail.com> wrote:

> Thanks Vitaly. I am wondering what is the use of semiisotropic with 0
> compressibility in Z then? I was hoping to run NPT to secure a fixed
> pressure.
>


Please, read about Gibbs phase rule... This is your case.

Anisotropic P-coupling is for certain tasks with anisotropic systems, i.e.
where you have a large non-spherical object, such as nanotube or graphene.
It is not for liquid/non-liquid interfaces.


I also wanted to know if surface tension can be also calculated under NVT
> (if NPT fails for this puporse)
>
>

I believe surface tension should be calculate ONLY from fixed-volume
simulations. By definition of the property, isn't it?




> Thanks!
>
>
>

Dr. Vitaly Chaban