[CP2K-user] QMMM of Hydrolysis Recation

Daniel Burns dbu... at iastate.edu
Thu Oct 22 22:29:11 UTC 2020

Hi Kavita,

I know this is an old post but I'd like to know how to restrain water to 
the qm region in a qmmm simulation as well.

Were you able to find any information?

Thank you,


On Sunday, November 25, 2018 at 12:41:18 PM UTC-6 Kavita wrote:

> Hello all,
>             I'm studying *nucleophilic substitution reaction* of a 
> species in *water* and before I proceed with my production simulations, I 
> would like to ask certain questions that I have regarding QMMM 
> implementation in CP2K. I was just wondering weather such a recation can be 
> simulated in CP2K using simple *Metadynamics* along with *QMMM*, because 
> my reaction involver a *proton relay* among the H2O molecules and if my 
> system is QMMM then a *MM water* might come in the way of *QM water* and 
> the proton transfer will not take place. So, Is that a possibility or it 
> won't be an issue? and if it's going to be problem then what can I do to 
> avoid it?
> In a tutorial by Marcella Iannuzzi on "*QM/MM study of UREA Zwitterion in 
> water*", she suggested using *FLEXIBLE PARTITIONING* to take solvation 
> shell of water molecules around urea to prevent diffusion of QM water 
> molecules. So do I need that for modelling my reaction?
> My reaction is simply a *Hydrolysis Reaction* in which *water* attacks 
> the terminal atom and caues the terminal bond to break and some proton 
> transfers takes place on the way. I will treat the species and a layer of 
> water around it as QM and rest of the water molecules as MM.
> Thanks in advance and Looking forward for a reply.
> Best,
> Kavita
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