QM/MM wth core-shell model

[liuxians... at gmail.com]

Wondering if shell-core model is implemented in QM/MM in CP2K 4.1 and 5.

Regards,
Liu

On Tuesday, March 31, 2015 at 7:13:15 PM UTC+2, Matt W wrote:
>
> Hi,
>
> Unfortunately (see below) the core-shell model isn't implemented for QMMM 
> in CP2K at the moment (shell charges are ignored, if I remember correctly, 
> and you get what you report).
>
> I had told Teo (Teodoro Laino) that I would implement this, and do have a 
> more-or-less working core-shell QMMM implementation somewhere. But it would 
> take some effort to bring back into line with a current version of CP2K and 
> debug properly. It would be plausible to work on this with a bit of help if 
> you were interested, but would take a bit of time to get working.
>
> Matt
>
> On Tuesday, March 31, 2015 at 3:28:54 PM UTC+1, Chris Lee wrote:
>>
>> Dear CP2K users,
>>
>> I'm trying to model a hydroxylated iron oxide (Fe2O3) surface using 
>> QM/MM. The top half of the slab is modelled using QM, while the classical 
>> system is modelled using a core-shell model for the oxygen atoms only.
>>
>> The issue that I'm having is that the system is supposed to be 
>> electrically neutral but I'm getting an overall negative charge as the QM 
>> oxygen atoms all have a charge of -2 but the QM iron and hydrogen atoms 
>> have zero charge. If I disable the core-shell part of the model none of the 
>> QM atoms show any charge (I think it's supposed to be this way, please 
>> correct me if I'm wrong) and the classical system is overall neutral with 
>> each atom showing the correct charge.
>>
>> Any help with this would be greatly appreciated as I'd very much like to 
>> use a core-shell model for my classical system.
>>
>> I've attached the input files that I'm using.
>>
>> Chris
>>
>
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