[CP2K-user] [CP2K:21013] Excluding LINK H Atoms from Charge Contribution in RESP Fitting

[Souvik Mondal]

Hi,

I am working on obtaining the charges of the active site residues of a 
metalloenzyme. The geometry optimization runs successfully with the PBE 
functional. My system includes 10 LINK H atoms (introduced by cutting 
through the C-C bonds of the bound residues).

Initially, the QM region was assigned a total charge of +2.0. After the 
simulation, the total charge in the QM region remains at +2.0, including 
the LINK H atoms. However, when incorporating these charges into the 
GROMACS topology for MD simulations, the total protein charge differs. The 
LINK H atoms cumulatively contribute around +7.0 to the QM charge, which 
causes this discrepancy.

I need guidance on excluding the LINK H atoms from contributing to the 
total charge during RESP fitting. The RESP output should only include the 
charges of the QM atoms, excluding the LINK H atoms.

I have already posted this query in Google Groups but have not found a 
satisfactory answer. Could anyone please advise on what modifications are 
necessary in the RESP section to achieve this? 

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