Additive QM/MM setup

Dave McKay daveda... at
Wed Dec 10 14:51:55 UTC 2014

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 ( - Lecture 13).  We have 
since repeated this and also done the gas phase part with DFT-D3 (BP86 and 

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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