[gmx-users] Surface tension calculation and counting number of interfacial molecules

[gozde ergin]

Actually you can check both density and surface tension values to
understand if it is bulk or interface.
To calculate the surface tension as a function of Z, I can suggest you to
use Gromacs_LP gromacs source code (which you can download from
http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure
)

On Tue, Jun 16, 2015 at 8:48 PM, Siddhesh Kamat <canalesvcf09 at gmail.com>
wrote:

> Hello everyone,
>
>
> I am working on  a system comprising of two solvents (hexane and water) and
> i have placed acid molecules ( from 0 to 40)  at the interface (NAPzT
> ensemble). I have two questions:
>
> 1. The number of acid molecules at acid-water and acid-hexane may not
> necessarily be the same. So how do I make sure that which one is in bulk
> and which is at interface? I can get an approximate idea using density
> profiles but what to do to get an exact count?
>
> 2. I need to calculate surface tension as a function of Z. gmx energy
> provides a time average. What is the easiest option available?
>
> Any suggestion will be highly appreciated.
>
> Siddhesh Kamat
> Graduate Student
> Rutgers University
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