From: Hyonseok Hwang (danggi_at_northwestern.edu)
Date: Mon May 15 2006 - 23:09:34 CDT
Since my question was nicely ignored, I would like to ask again.
My question is whether the "SurfaceTensionTarget" parameter in the
Nose-Hoover langevin piston pressure control method is the same as the
definition of the surface tension shown below:
gamma(surface tension) = L_z x (P_zz - 0.5(P_xx + P_yy))
where L_z is the length of the box in the z direction.
I would greatly appreciate it if somebody let me know anything about that.
Thanks a lot in advance!
Hyonseok Hwang wrote:
> Dear all,
> I'm doing a constant temperature and constant pressure MD for a lipid
> system. When we use Nose-Hoover langevin piston pressure control method,
> we have to provide a "target surface tension". We also know that we can
> calculate the surface tension by integrating the lateral pressure
> profile. That is,
> gamma(surface tension) = L_z x (P_zz - 0.5(P_xx + P_yy)) where L_z is
> the length of the box in the z direction.
> My question is whether "target surface tension" we provide in the
> simulation is the same as the gamma calculated. Of course, the gamma in
> each time step is fluctuating very much and the gamma which I mean here
> is the averaged one over the simulation.
> Thank you a lot in advance.
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