The issue being described doesn't appear to be related to GFN2-xTB. The symptom exists when qm_theory is changed to DFTB2, for example. The printcharges=1 output is disabled in runmin.F90 when imin=5. To accomplish your task, you can instead set the following options in &cntrl: "imin=6, ntpr=1, nstlim=1". You should then see output that looks like "Atomic Charges for Step 1 :".
-Tim
> I'm trying to use QM/MM with Amber24 using the GFN2-xtB method for a single point calculation. I'm trying to print out the Mulliken charges so I can see how the program has spread the qm_charge across the QM subsystem but when I set printcharges to 1, I don't see the charges per atom for my subsystem in the output file.
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Received on Wed May 15 2024 - 09:00:02 PDT
