[gmx-users] Pressure coupling type for Biomembrane simulation

David van der Spoel spoel at xray.bmc.uu.se
Wed Dec 31 12:46:01 CET 2003

On Tue, 30 Dec 2003, Yuhua Song wrote:

>Dear Gromacs mailing list:
>I am doing the biomembrane simulaiton, I am wondering that now the experts
>in the Biomembrane simulations deal with the pressure coupling type for
>Biomembrane simulation. Using pcoupltype as isotropic or anisotropic, which
>one is more physiological reasonable? Also if choosing the anisotropic, what
>should be the 6 pressure scaling values needed for xx, yy, zz, xy/yx, xz/zx
>and yz/zy components respectively.
no expeert, but anisotropic

compress = 4e-5 4e-5 4e-5 0 0 0

the last values prevent your box from becoming skewed.

>Thank you very much in advance.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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