[gmx-users] Anisotropic Pressure

[Matteo Guglielmi]

Pedro Alexandre de Araújo Gomes Lapido Loureiro wrote:
>
>
>     "The first ref_p value is the reference surface tension times the
>     number
>     of surfaces [bar nm],"
>
>     I have a lipid bilayer membrane su I guess I should multiply by 2 the
>     surface tension value for which I do not have any guess about its
>     value.
>
>  
> No. If you choose, as an example, 300 bar.nm (wich, by the way, is
> equivalent to 30 dyn/cm), you are saying each monolayer will
> experience 150 bar.nm.
>  
>  
>
>     "the second value is the reference z-pressure [bar]."
>
>
>     Any suggestion on how I could complete the surface tension
>     coupling set up?
>
>  
> You could use the compressibility of pentadecane at 50 C
> (Sorry, I don't have the reference for this value right now.)
> :  9.8 E-5 bar**-1
>  
> Regards.
>  
> Pedro.
>
>  
Thanks Pedro,

if I did not misunderstand you I should go for something like this:

pcoupl = berendsen
pcoupltype = surface-tension
ref_p = 600 1.025
tau_p = 5.0 5.0
compressibility = 9.8e-5 4.53e-5

Is it correct?