[gmx-users] surface tension coupling

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 23 08:14:45 CET 2005

Rongliang Wu wrote:
> Hello David,
>       well, thanks and i have been using the semiisotropic coupling(X Y coupled to 1bar and Z fixed length) to measure the surface tensions. will it be approriate? i used Berendsen for both temperature and pressure coupling, is it necessary to use parrinello-rhaman for pressure coupling since berendsen method cannot get stable pressure for the system. 
>       i don't think isotropic coupling approriate because the press-Z should be larger than press-X and Press-Y, for the interfacial tension is measured by pressure differences between pressZ and (pressX+pressY)/2, if pressZ is coupled, then the IFT will not be accurate.
> 	  by the way, are there any literatures about interfacial tension calculation? 
Check e.g.

   author =	 "A. R. van Buuren and S. J. Marrink and
                   H. J. C. Berendsen",
   title =	 "A Molecular Dynamics Study of the Decane/Water
   journal =	 "J. Phys. Chem.",
   year =	 "1993",
   volume =	 "97",
   pages =	 "9206--9212",

David van der Spoel, PhD, Assoc. 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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