[CP2K-user] [CP2K:19282] Re: Waterbox changing shape during NVT !

[Peter Yang]

The pos.xyz  output does not print periodic boundary conditions, you will 
have to apply them manually using your visualization software.
On Wednesday, 27 September 2023 at 08:25:38 UTC-7 Anirban wrote:

> 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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