[gmx-users] pressure coupling for lipid bilayer
Shang-Te Danny Hsu
hsu at nmr.chem.uu.nl
Wed May 1 19:33:49 CEST 2002
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
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: +31-30-2539931 | fax: +31-30-2537623
e-mail: hsu at nmr.chem.uu.nl
More information about the gromacs.org_gmx-users