[CP2K-user] [CP2K:14876] Including a template for higher level of theory for the QMMM for biochemical systems

[Amami Haruka]

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

Google won’t allow me to attach the topology file and restart file, saying that it is too large (>8MB).

> On 4 Mar 2021, at 13:41, Amami Haruka <amami... at gmail.com> wrote:
> 
> 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.
> 
> 
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