[CP2K-user] [CP2K:16681] A question about implementation of electrostatics with induced dipoles in CP2K

Ljiljana Stojanovic stojanovicmljiljana at gmail.com
Wed Mar 9 00:30:31 UTC 2022

Dear CP2k developers,

Excuse me to disturb you. I was wondering if I could ask you a question 
about some new implementations in the developers’ version (10.0) of the 
CP2K code. We have recently noticed a new implementation of the multipoles 
in the treatment of the electrostatics. We would like to apply this method 
in our simulations.
I have compiled this version of the code (the current master brunch) and 
was able to run some preliminary dynamics with Ewald method and with the induced 
dipoles included. 
We were wondering whether this implementation was already tested and ready 
to use. Apart from that, I was wondering if you could please recommend us
the references that describe the implemented method. It would be very 
Thank you very much for your help! 

Best wishes, Ljiljana

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