[gmx-users] Questions on surface tension anaysis.

[Marcos Villarreal]

On Friday 24 October 2003 15:32, you wrote:
> Dear. gmx-users.
>
> I used g_energy with #surf*surften option to analyze surface tensions of my
> monolayer systems. I got some results like below.
>
> Energy                      Average       RMSD     Fluct.      Drift 
> Tot-Drift
> ---------------------------------------------------------------------------
>---- #Surf*SurfTen              -991.074    2303.49    2302.97  0.0206873   
> 169.84
>
> I couldn't understand my results because this number doesn't look like what
> we expected. Also, I could see the graph, using xmgrace, but the unit was
> kJ/mol, which is not appropriate unit for surface tension.
>
> Therefore, I would like to know how those surface tension calculations are
> done, and which units those values have...how to analyze those numbers...
>
> best,
> Hwankyu.

the units in #Surf*SurfTen are Bar*nm which is an order of magnitude larger 
than the more commonly used mN/m.
Remember that "#Surf" stands for "number of surfaces"

All graphs made by g_energy say E(kJ/mol). Even the temperature!

Saludos,
-- 
Marcos Villarreal
Grupo de Biofisica
Departamento de Quimica Biologica - CIQUIBIC.
Universidad Nacional de Cordoba.
Cordoba. Argentina.
http://www.fcq.unc.edu.ar/ciquibic