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

[Mark Abraham]

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