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

Richard Broadbent richard.broadbent09 at imperial.ac.uk
Tue May 7 18:24:41 CEST 2013

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.


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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