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