[gmx-users] Parrinello-Rahman with surface-tension coupling

Felipe Pineda, PhD luis.pinedadecastro at lnu.se
Mon Aug 13 11:21:14 CEST 2012

Dear All,

the Gromacs User Manual V.4.5.4 states on p. 33: "(...) the surface 
tension and the z-component of the pressure can be coupled to a pressure 
bath. Presently, this only works with the Berendsen pressure coupling 
algorithm in GROMACS."

My question: does this hold for V. 4.5.5 as well? Is it possible to use 
the combination:

pcoupl            = Parrinello-Rahman
pcoupltype     = surface-tension

in an mdp file for a NPgammaT MD run?

Your help and comments will be greatly appreciated.

Best regards,


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