[CP2K:5936] Additive QM/MM setup
mxm... at gmail.com
Thu Dec 18 14:37:50 UTC 2014
Have you found the internet link for the exercises QM/MM as Teo suggest?
Can you share it?
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.
> On Wednesday, 10 December 2014 16:53:08 UTC, Teo wrote:
>> 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.
>> 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:
>> 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.
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