Including a template for higher level of theory for the QMMM for biochemical systems

[Amami Haruka]

Hi,

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 interactions.

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.

[Amami Haruka]

For some reason, google group doesn’t allow me to attach any attachment from the website.

[longfei guo]

Hi

Please forgive me if I am asking very general stupid questions.

I have a question. Why did you use the keyword CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN?  

 
Longfei

[Amami Haruka]

It is to make sure that the QM box is always centred around the centre of the QM atoms and the QM atoms will not move outside the QM box.

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