[gmx-users] constant surface tension in gormacs

[Justin Lemkul]

On 2/1/18 7:35 PM, Ali Shomali wrote:
> Dear Justin and all GROMACS users,
>
>
>
> I'm simulating a monolayer system using the surface tension command in
> gromacs to set the surface tension and obtain the area( per molecule).
> Although my system is 2d and uniform : a slab of water covered with
> surfactant molecules and the surface tension reaches the desired value
> without problem, pxx and pyy are different and they don’t converge to a
> similar value. Is this an error or non physical problem? should I use a
> barostat with proper values  for each direction instead of surface tension
> command  to make pxx=pyy?

In conjunction with semiistropic pressure coupling, the x and y 
dimensions should have the same lateral pressure.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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