[gmx-users] constant surface tension in gormacs

Justin Lemkul jalemkul at vt.edu
Fri Feb 2 16:28:26 CET 2018

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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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