[gmx-users] pressure coupling for lipid bilayer
David L. Bostick
dbostick at physics.unc.edu
Wed May 1 19:42:02 CEST 2002
I use anisotropic with
compressibility = 4.5e-5 4.5e-5 4.5e-5 0.0 0.0 0.0
It seems to work quite well. Since the 0.0 compressibilities of the
off-diagonal elements keep the box from deforming.
David Bostick Office: 262 Venable Hall
Dept. of Physics and Astronomy Phone: (919)962-0165
Program in Molecular and Cellular Biophysics
CB #3255 Phillips Hall dbostick at physics.unc.edu
Chapel Hill, NC 27599 http://www.unc.edu/~dbostick
On Wed, 1 May 2002, Shang-Te Danny Hsu wrote:
> 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
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users