Ang: [gmx-developers] lipid-monolayer simulation.

Peter Ahlström Peter.Ahlstrom at
Tue Apr 2 13:01:40 CEST 2002

Dear Sheeja,
The way we did this was to simulate two monolayers with water in between, something like

|     --o v v v o--      |
|     --o v v v o--      |
|     --o v v v o--      |

| means box boundary (periodic)
v water molecules
--o lipid

If you then make the vacuum phase and the water phase large enough this is a model for monolayers that is acceptable if not perfect. (You can look in our paper
Ahlström & Berendsen, J PHYS CHEM 97: 13691-13702 (1993) )

This gives you nearly no water evapouration (we had one water molecule during the whole simulation.)

Good luck!
>>> <vasudevan at> 02-03-29 18:47 >>>
I am trying to simulate a lipid monolayer at the air/water interface. The
simulation cell is periodic in the x and the y directions. In the z direction,

Peter Ahlström,    School of Engineering
University College of Borås
SE-401 90 Borås, Sweden
Ph +46 33 174675  Fax +46 33 164008

More information about the gromacs.org_gmx-developers mailing list