[CP2K-user] QMMM of Hydrolysis Recation

[Kavita]

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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