Fully periodic QM/MM simulations

[Jadzia]

I think I found the CP2K setting which is causing the problem: When I 
remove the DFTB3_PARAM settings, then my water molecules are not falling 
apart anymore. 

I will open a new topic because this issue not anymore about periodic 
QM/MM. 



On Monday, September 11, 2017 at 5:01:15 PM UTC+2, Jadzia wrote:
>
> 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,
> Jadzia
>
>
>
>
> 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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