[gmx-users] pressure coupling for lipid bilayer

[Shang-Te Danny Hsu]

Hi!

There has been some discussions about proper pressure coupling for lipid 
bilayer. My experience is that the anisotropic or semiisotropic coupling 
with compressibility of 6e-5 or 4.5e-5 along the membrane normal easily 
deforms the bilayer in < 20ps and eventually the bilayer is flattened!! 
On the other hand, with isotropic or without any P-coupling, the system 
is running quite well.

Surface tension coupling method is suggested to be a nice approach (J. 
Chem. Phys. 111(3):1281), but the parameters are not trivial. Without 
experimental data on hand, it is difficult to estimate surface tension 
(in my case, POPC bilayer). In addition, the incorporation of other 
molecules may alter the surface tension again!

How should I setup up such a system properly???
-- 
Shang-Te Danny HSU
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: +31-30-2539931 | fax: +31-30-2537623
e-mail: hsu at nmr.chem.uu.nl