On 13/08/2012 7:21 PM, Felipe Pineda, PhD wrote:
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?
Probably, but you should try it and see :-) Likely grompp will complain
if it is not implemented.
Mark
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