QM/MM wth core-shell model

[liuxians... at gmail.com]

Thank you.

On Friday, October 27, 2017 at 11:28:56 AM UTC+2, Matt W wrote:
>
> Hi,
>
> I did make an initial implementation. It is more or less working / passed 
> some simple tests, but hasn't really been used, documented or extensively 
> tested to date. 
>
> You are welcome to use it, but please be even more careful than normal, 
> and report any strange results / crashes.
>
> It should just be a case of adding shell parameters to atom types within 
> the MM section to active it.
>
> Matt
>
> On Thursday, October 26, 2017 at 1:49:41 PM UTC+1, liuxi... at gmail.com 
> wrote:
>>
>> 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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