[gmx-users] pressure coupling for lipid bilayer
lindahl at stanford.edu
Thu May 2 19:50:50 CEST 2002
Shang-Te Danny Hsu wrote:
> 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 coupling.
> 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
Have a look at the scaling paper in BpJ 79, 426 (2000) - you will find
that there are fluctuations with periods up to 10ns for such a small system!
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