[gmx-users] Parrinello-Rahman with surface-tension coupling
Felipe Pineda, PhD
luis.pinedadecastro at lnu.se
Mon Aug 13 11:21:14 CEST 2012
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
pcoupl = Parrinello-Rahman
pcoupltype = surface-tension
in an mdp file for a NPgammaT MD run?
Your help and comments will be greatly appreciated.
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