> I'm trying to do molecular dynamics of sugar solvation in ionic liquids.
> The solvation procedure is below,
> First, sugar were added into water, and then this mixture(sugar + water)
> were added into ionic liquid solvent.
> Removing the water molecule by using Vacuum evaporator at 60'C.
>
> Now I made solvent box mixed with sugar and water, and ionic liquid solvent
> box.(their equilibration and production run(4.5ns) were already finished)
> Then I put the water + sugar mixture into ionic liquid. But I can't make
> progress, because I don't know how to remove water molecule during
> production run.
>
> So, question is "Is it possible to remove water molecule during simulation?"
No. Probably what you need to do is run a separate simulation
without water. An alternative would be to run without a periodic
boundary (vacuum) and see if the waters 'evaporate' into the void.
It might help if you state what you are trying to learn.
Bill
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Received on Wed Jun 02 2010 - 13:00:04 PDT
