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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 03 2019 - 09:30:03 PDT
