[CP2K-user] [CP2K:18884] Running NVT AIMD simulation with RPBE D3 in air-water interface system.

[zhaoan chen]

Dear all,
I want to study the Air-Water Interface system, so I build a 15* 15* 30 Å 
water slab with a periodic box of 15* 15* 71.44 Å. The initial condition 
was obtained from a GROMACS-NVT simulation with the SPC/E force field. Then 
I want to run a NVT simulation with RPBE-D3 in CP2K, but I can't find how 
to add D3 correction with RPBE function. Here is my input file and the 
snapshot at 6900th frame. I find some water molecules running out of the 
box. Is my input file correct?

I would be very grateful indeed for any help you could give me.
Best wishes.
Zhaoan Chen

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