[CP2K-user] [CP2K:19281] Waterbox changing shape during NVT !

[Anirban]

Dear CP2K users,

I am running NVT equilibration for a small molecule in water. My waterbox 
has 1700 water molecules and cubic shape. I am using Charmm forcefield. 
Even though I use a periodic boundary condition, the waterbox changes shape 
after a few steps and water molecules start to move away. Can anyone please 
tell me what I might be doing wrong? 

Thank you so much guys !

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