[CP2K-user] extra charge in MM part in QM/MM simulation

Manuel David Peris mann... at gmail.com
Wed Apr 14 20:50:45 UTC 2021

Hello everyone,

I am trying to set up a QM/MM simulation, and I am getting an extra charge 
of +0.66740 in my MM part.
I know this topic has been discussed previously however, I cannot fully 
understand how to approach it.
I understand that cp2k does not redistribute the excess of charge, and so 
it needs to be manually done. One approach previously suggested is to add 
an opposite charge distributed uniformly on the MM atoms. Could also be 
done by changing the charge of the counterions, like Cl-, or to 
redistributed only on the solvent atoms from the MM part?

Could anyone help me to write an script that may perform this?

Thank you

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