[gmx-users] Re: lipid-monolayer simulation.

[Anton Feenstra]

vasudevan at iit.edu wrote:
> 
> 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,
> the distance between the wall and the periodic image of the lipid tails
> is arbitaraily chosen. I want to apply a wall potential so that it disallows
> the diffusion of water into vaccum in the opposite direction (-z direction).
> Is it possible to do this using gromacs3.0? If yes, then i would appreciate
> if you could let me know how to do it.

Hi,

This is not really a delopers question, and I'm pretty sure it was
discussed before on the users list. Anyway, the only way to do it
currently is to apply position restraints to the outer layer of
water molecules. Possibly, you would want to set the restraints
potential to zero in the x and y direction, so you only restrict the
movement in the z direction.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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