[CP2K:5936] Additive QM/MM setup

max mercy mxm... at gmail.com
Thu Dec 18 15:37:50 CET 2014


Hi Dave,

Have you found the internet link for the exercises QM/MM as Teo suggest?
Can you share it?

Thanks

Maxime


Le mercredi 10 décembre 2014 17:10:37 UTC, Dave McKay a écrit :
>
> Hi Teo,
>
> Thanks for the info and for the clarification on the meaning of 'additive 
> qm/mm'.  I'm going to have a look at the test files, do some reading and 
> hunt around for the tutorials you suggest.
>
> Yes, I realised I hadn't attached my input an hour or so after posting... 
> You must have beaten me to it.
>
> Thanks anyway and I'll no doubt come back with questions in the future.
>
> Dave
>
> On Wednesday, 10 December 2014 16:53:08 UTC, Teo wrote:
>>
>> Dave,
>>
>> 1) Strictly speaking the "QM/MM" scheme implemented in CP2K is additive 
>> only: E_tot=E_QM+E_MM+E_QMMM(QM-MM)
>>
>> 2) subtractive schemes: E_tot=E_MM(QM+MM)+E_QM-E_MM(MM), can be done with 
>> cp2k too, but they are worldwide known as ONIOM models (rather than QM/MM). 
>> Unfortunately, the title of the exercise you referred to, is at least 
>> misleading and has not really too much to do with QM/MM. As you guessed 
>> there will be many missing sections if you take this as an example for 
>> building your own QM/MM input.
>>
>> 3) there were on the portal - somewhere, not sure where though - the 
>> exercises we did in the last tutorial in Zurich (you may want to check with 
>> the webmaster for their precise location). We had 3 “real” QM/MM input 
>> files there, which may help you.
>>
>> 3) your input is - unfortunately - not attached
>>
>> a good starting point for the theory is in the two papers describing the 
>> QM/MM coupling in cp2k. Feel free to ask for any question.
>>
>> rgds,
>> Teo
>>
>> On 10 Dec 2014, at 10:57, Dave McKay <dave... at gmail.com> wrote:
>>
>> Dear all,
>>
>> A few of us from my group attended the CP2K course in London in the 
>> Autumn and were particularly interested in the dissociation free energy 
>> exercise (http://www.cp2k.org/exercises:2014_ethz_mmm:index - Lecture 
>> 13).  We have since repeated this and also done the gas phase part with 
>> DFT-D3 (BP86 and PBE).
>>
>> We are now interested in combining our DFT input with the FIST input from 
>> the lecture in an additive QM/MM scheme (we want to use the additive scheme 
>> because we'd like to move on to anions for which we have no MM parameters).
>>
>> In the notes we received there was a description of the input for a 
>> subtractive QM/MM and also theoretical background for electrostatic 
>> embedding and an intro to GEEP.  However I can't find an example of how to 
>> run this.  I've taken some pointers from the example here: 
>> http://www.cp2k.org/exercises:2014_uzh_molsim:chp_cu111
>>
>> My input as it stands is attached - I think the sections I have so far 
>> are OK(?) but I also think there are sections missing (QMMM? GEEP?).
>>
>> I'd be grateful for any pointers.
>>
>> Thanks,
>>
>> Dave
>>
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