[gmx-users] surface tension coupling

Rongliang Wu wurl04 at iccas.ac.cn
Fri Dec 23 07:08:58 CET 2005

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? 

wish you all a Merry Christmas and wonderful new year! 


Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences

          wurl04 at iccas.ac.cn

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