[CP2K-user] [CP2K:20524] Re: QMMM optimization convergence

[Leili Rassouli]

Dear Jalil,

I encountered a similar issue while performing geometry optimization of a 
hematite-water slab using QMMM. Like your case, I observed significant Fe-O 
bond fluctuations on the QM side.
I wanted to ask if you were ultimately able to achieve convergence in your 
QMMM optimization? Additionally, did you manage to determine the cause of 
the bond length fluctuations?
Any insights or suggestions you could share would be greatly appreciated.

Best regards,
Lili 

On Friday, July 29, 2022 at 4:13:35 PM UTC-7 Sayyed Jalil Mahdizadeh wrote:

> Dear all,
> I'm trying to conduct a QMMM optimization of a protein and ligand complex. 
> I employed  the LBFGS and CG methods but non of them resulted to a full 
> converged system after 1000 iterations. In both cases "Max. step size" and 
> "Max. gradient" could not get converged. Moreover, I came across the fact 
> that bond lengths of QM atoms fluctuates a bit too high i.e., a C-O bond 
> varies between 1.26 and 1.40 which seems strange to me. I would appreciate 
> if someone could give me a hint.
> Here is my input file.
> Thanks. 
>

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