[CP2K-user] [CP2K:21680] Charged cell in AIMD using PBC

[Hasan Tunçer]

Dear CP2K community,

I am planning to perform QM molecular dynamics simulations in CP2K for a 
system with a total charge of +3, using periodic boundary conditions. I 
understand that charged systems under PBC can lead to issues due to 
long-range electrostatics.

I've read that CP2K handles this by introducing a uniform neutralizing 
background charge. Does CP2K apply this correction automatically, or do I 
need to explicitly include a specific command in the input file to enable 
it?

Any clarification would be greatly appreciated.

Best regards,

Hasan

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