[CP2K-user] [CP2K:17053] Re: QMMM optimization

[Purva Dua]

In the above input file, how can we find suitable dimensions for our QMMM 
part, i.e  ABC value under FORCE_EVAL 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL.html> / QMMM 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html> / 
CELL 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/QMMM/CELL.html> section?  
Which software could be used for this? 


On Wednesday, 25 May 2022 at 16:13:14 UTC+5:30 Purva Dua wrote:

> Thanks for your suggestions. 
>
> Regards
> Purva
>
> On Wednesday, 25 May 2022 at 12:31:29 UTC+5:30 Marcella Iannuzzi wrote:
>
>>
>>
>> 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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