Hi
My name is Sergio Garay, and I'm working on a simulation of a
phospholipid monolayer on a water/air interface. To mimic that system I
have constructed a rectangular box with a thick layer of water at the
center, two monolayer of lipids (with their polar heads pointing toward
water) at each side, an finally two thick vacuum layer a each side (I
think, the air component could not be considered here due to the size of
the simulation system)
I would like to make a constant Area calculation, to obtain the surface
tension of the system. My questions is:
What is the more adecuate condition to do this?
Although the normal pressure would be 1 atm at the experimental
condition, this pressure is not compatible with the vacuum in the
simulation box unless the compressibility in the Z direction would be
fixed at value 0.0 to keep the Z box dimension fixed.
1) Is it convenient to simulate at fixed volume (NVT)
or
2) at the constant Area (x,y) ensemble with normal pressure 0 / 1 atm,
normal compressibility equal 0.0, and x,y compressibilities equal 0 ? A
kind of NPzAT ensemble
Is there a more appropiate alternative?
Thank you in advance
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