[CP2K-user] [CP2K:17026] Re: QMMM optimization

[Marcella Iannuzzi]

Hi, 

USE_GEEP_LIB sets the number of Gaussians for the expansion of the 
electrostatic potential generated by the MM charges and interacting with 
the QM density. 
This is for the method E_COUPL GAUSS
In general 6 to 8 Gaussians are far enough.

Nothing in the motion section needs to be changed. 

Regards
Marcella



On Tuesday, May 24, 2022 at 2:06:03 PM UTC+2 purva... at gmail.com wrote:

> Dear all, 
>
> I have done the MD simulation of the whole system (protein + water) using 
> AMBER and now want to do the QMMM (and not MD) for the simulated system 
> using cp2k. I have tried to prepare the input file, attached herewith. I 
> have doubts regarding my input. 
>
> 1) Which GEEP LIB is suitable for QMMM 
> 2) Do the MOTION section correct (similar as the normal optimization)or 
> needs to be changed
>
>  Please give your suggestions about the input, since I am new to cp2k. 
>
>
>

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