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? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/b50cf690-81eb-4651-ba72-252e89a6f4b4n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b50cf690-81eb-4651-ba72-252e89a6f4b4n%40googlegroups.com</a>.