Nose-Hoover langevin piston pressure control and target surface tension

From: Hyonseok Hwang (
Date: Thu May 11 2006 - 23:04:55 CDT

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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