Hello David,
thank you for the answer.
Yes, taking into account the solvent effects here may be really challenging
- I guess I need to read through the literature on the matter.
The thoughts for right now are either to consider a continuum model or
make it QM/MM simulation with the waters of interest in QM part and to
include remaining explicit waters in the MM part as 3- or 4-point model...
Kind regards,
Nick
On Mon, Jun 03, 2019, Nikolay N. Kuzmich wrote:
>
>I would like to ask you if it is possible to perform
>quantum-mechanical simulations of a proton transfer in Amber.
>Is this tutorial about it?
>ambermd.org/tutorials/advanced/tutorial10/index.html
>Using DFTB, for instance.
That tutorial is indeed about simluations of the thermodynamics of
proton transfer, using the DFTB Hamiltonian. Note that this is just a
"how-to" to perform a certain type of simulation--as far as I can see,
it draws no conclusions about the accuracy of the results (vis-a-vis the
real physical system.) Also note that thsi is a "vacuum" tutorial:
carrying out such simulations in a protic solvent like water would
probably be much more challenging.
...regards..dac
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Received on Tue Jun 04 2019 - 06:00:02 PDT
