[CP2K-user] Including a template for higher level of theory for the QMMM for biochemical systems

Amami Haruka amami... at gmail.com
Thu Mar 4 13:41:11 UTC 2021

I'm interested in bumping the QM/MM calculations in the QMMM for 
biochemical systems tutorial to a higher level of theory (e.g. 
BLYP-D3(BJ)/DZVP-MOLOPT-SR-GTH) and using GEEP to do QM/MM electrostatic 
I have modified the monitor.inp from the tutorial to monitor_higher.inp to 
reflect this but the job will quit after   
Translating the system in order to center the QM fragment in the QM box.
I have verified that the same input does work at the AM1 level. I wonder if 
I can have some help in fixing the input file? Thanks.

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