Hi!
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.
I checked the manual and couldn't find what would be wrong with my input, so I've included a zip file that has my input file, output file, and job script. If you need more information for my run (topology files), let me know. I wasn't sure why the charges aren't being outputted, so I thought I would reach out and ask and online it said to send my questions to this email.
Looking forward to hearing from you!
Thanks!
Niven 🙂
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Received on Thu May 09 2024 - 15:00:03 PDT
