[CP2K-user] [CP2K:21607] Fixing charges of subsystem instead of total charge

[Andreas Döll]

Hello,

I want to fit RESP charges to a two layered system, where each layer has 
total 0 charge individually. Is it possible to assign the total charge of 
each SUBSYSTEM in the DFT section instead of just fixing the total system 
charge to zero? If not, then just applying appropriate RESP constraints 
should be the solution? Just as given in the example

&CONSTRAINT 
ATOM_LIST 1...100  
ATOM_COEF ???
TARGET 0.0
 &END

In ATOM_COEFF can i give each atom 1 as coefficient without writing it 
explicitly?
Thank You for any comments.

Cheers, 
Andreas Doell

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