Fully periodic QM/MM simulations

Jadzia c.gor... at gmail.com
Mon Sep 11 15:01:15 UTC 2017

Hi Yingchun, 

thank you so much for your answer, I'm really glad about any comments.

Before I switched to QM/MM I have run a lot MM simulations of the same 
system, and they run all fine.

The first E_COUPL which I wanted to try was GAUSS as you had suggest, 
however CP2K rejected my request telling me E_COUPL=GAUSS is not 
implemented for DFTB.

As you seemed to indicate, I also guess that the electron spillout problem 
might be the cause. Closely related I could also imagine that the problem 
might be caused by some other electrostatic related issue. 

What would you try next to find the cause or a solution?

Many thanks,

On Monday, September 11, 2017 at 4:20:10 PM UTC+2, Yingchun Zhang wrote:
> Hi, Jadzia
>   just some suggestion:
>   1, If you want to avoid the spill out problem as you indicated in you 
> original post, you might want to use E_COUPL = GAUSS;
>   2, check if your pure MM run of the whole systems works.
> Yingchun
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