[CP2K:5936] Additive QM/MM setup

Dave McKay daveda... at gmail.com
Wed Dec 10 18:10:37 CET 2014


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 <javascript:>> 
> 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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