[CP2K-user] The water molecule decomposes when I running the MD using QS method. Why

Travis polla... at gmail.com
Mon May 6 15:47:47 UTC 2019

Packmol generated structures often have close contacts when packed near the 
experimental density. You should at least relax the structure with a force 
field before treating with DFT.


On Monday, May 6, 2019 at 12:40:20 AM UTC-3, ni... at gmail.com wrote:
> Hi everyone,
> I am running the MD for the Ca2+ in 61 water molecules with 12.43 cubic 
> cell using QS method. The initial model was structed by packmol software. 
> However, I find that part of water molecule decomposes to form H2 and HO-OH 
> viewed by the VMD (I also consider the PBC) after MD runing with few ps. 
> Why does the water molecule decompose?
> Best Wishes,
> Ning
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