[gmx-users] Periodic Boundary Condition in evaporation of droplets

Rasoul Nasiri nasiri1355 at gmail.com
Tue May 7 18:48:46 CEST 2013

Dear Richard,

Thanks for your reply and comments. To be honest, I have read the couple of
papers about the evaporation of droplets using PBC. There are controversial
discussions on this question how to evaluate size of box so that PBC issue
can be eliminated. While some author believe that size of box should be at
least 10 times larger than diameter of drop, others think that this size is
not important when system reached to quasi-equilibrium stage.

Could you please let me know your idea about the sensible size of the box
when PBC is applied?

I would be appreciated if you could introduce me a recent review about it?

Best wishes

On Tue, May 7, 2013 at 5:24 PM, Richard Broadbent <
richard.broadbent09 at imperial.ac.uk> wrote:

> If you don't want to simulate your droplet in a perfect vacuum then in
> most MD codes you have to use either PBC or walls. There are advantages and
> disadvantages to both. I'm not an expert but in my opinion PBC make more
> physical sense than walls provided the box is sensibly chosen, *however*, I
> am not an expert. I suggest that you consult the literature for a
> discussion of the merits of various boundary conditions for MD simulations
> of droplets.
> There will be many papers discussing it and I'd be shocked if there aren't
> several review articles as well.
> Richard
> On 07/05/13 14:50, Rasoul Nasiri wrote:
>> Dear All,
>> I just had a question regarding using the PBC for evaporation of clusters.
>> Due to PBC the evaporated molecules again come back to drop
>> (re-condensation). For me such a process is physically meaning less.
>> Shall I ask a question from GMX users about this issue.
>> How we can eliminated this unphysical process?
>> Please ote that I'm not interest to use vacuum since vapour pressure of
>> nanodrop is essential foR my MD simulation.
>> Many thanks
>> Rasoul
>>  --
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