[gmx-users] Stop drifting of water molecule

[Andre Farias de Moura]

On Fri, 1 Oct 2004, M.Naser wrote:

> Hi User,
>
> I have got a water slab in a vacuume box. I have been wondering whether
> the water molecules will drift away into the vacumme. If yes, please
> advise me how to stop it. I want the water molecule move within the slab
> and not drift away in the vacuume.
>
> Many thanks in advance,
>
> Abu

hi Abu,

as long as the geometry of your simulation box is
adequately minimized you should get a stable water
slab in vacuum. I've made several such simulations
and only rarely one or another water molecule left
the slab to diffuse into the evacuated region.

I hope it helps,

best regards,

andre'

>
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