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

jalem...@vt.edu | (540) 231-3129


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