Fully periodic QM/MM simulations

[Matt W]

As I said, I wasn't sure if there was a periodic correction implemented 
using Coulomb coupling for DFTB/semi-empirical.

Looks like you just have to run without periodic coupling, or switch to DFT 
to use periodic coupling.

On Thursday, September 7, 2017 at 4:41:31 AM UTC+1, Jadzia wrote:
>
> Another thing I wonder about: Matt you said that I should keep the section 
> QMMM periodic section so that the QM region feels the potential of the 
> periodically replicated MM region. Which I would call a "MM-QM long range 
> correction". But the error message of my last post states that a QM-QM long 
> range correction is not possible with Coulomb coupling when I add this 
> section. Therefore I wonder if the periodic section which I set up for the 
> MM-QM long range correction was indeed what you had in mind...
>
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