Dynamics of an interface Water/Hexane

From: Jean-François Fabre (JeanFrancois.Fabre_at_ensiacet.fr)
Date: Wed Apr 13 2016 - 07:54:17 CDT

Dear all,

I try to perform a simulation of the interfacial behavior of a
I have constructed a box with a layer of hexane in the middle (147
molecules considering the density of hexane at 25°C) and two layers of
water (500+500) on the top and bottom of the box. I inserted a molecule
of phospholipid at each interface and I performed a NVT calculation at
300K with periodic box conditions, wrapping all the atoms and using a
Charmm forcefield. However, water molecules immediately diffuse in the
hexane layer. I would like to know how I can avoid this diffusion and
maintain the interfaces. I tried to add a pressure control (langevin
piston) in order to be at atmospheric pressure but it doesn't work. How
can I force water and hexane molecules to remain in their layer (free to
move in the x-y direction but restrained in the z direction).

Thank you very much for your answer !


Jean-François Fabre

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