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

[Peter Ahlström]

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--      |

where 
| 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!
/Peter
 
>>> <vasudevan at iit.edu> 02-03-29 18:47 >>>
hi
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