[CP2K:6028] Additive QM/MM setup

[Dave McKay]

Hi Maxime,

The 2011 workshop on qm/mm is here: http://www.cecam.org/workshop-4-515.html

where you can find all the lectures.

It looks like the workshop that's been advertised in the Google groups site
and is on here: http://www.cp2k.org/events/

I have to admit I haven't tried it yet, so I don't know if the page has
exactly what I was looking for, but it's on my to-do list!

Joyeux Noel!

Dave

On Thu, 18 Dec 2014 14:37 max mercy <mxm... at gmail.com> wrote:

> 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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