[gmx-users] constant surface tension in gormacs
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.
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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