[gmx-users] pressure coupling for lipid bilayer

Shang-Te Danny Hsu hsu at nmr.chem.uu.nl
Thu May 2 19:36:33 CEST 2002

After many helpful suggestions, I can obtain a quite stable system. The 
simulation is still underway (it is stablized after 500ps) but I do 
notice some differences between anisotropic coupling and semi-isotropic 

For 72 POPC with 2799 water molecules at 300K after 200ps simulation, I 
got surface areas of:

anisotropic 	semi-isotropic
61.84 A**2	58.83 A**2

For anisotropic, the thickness of membrane decreases much more than that 
for semi-isotropic; probably due to the coupled-lateral coupling in x/z 
dimensions, the width of BOX-X decrease less in the semi-isotropic case 
compared to the anisotropic case. However, the total box volumes in both 
cases are very similar through out 200 ps simulation.

Xavier Periole wrote:

> Hi,
> What is your surface area ??
> XAvier
> .

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

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