QM/MM wth core-shell model

[liuxians... at gmail.com]

Is it implemented in CP2K 3.0?

On Friday, October 27, 2017 at 3:32:39 PM UTC+2, liuxi... at gmail.com 
wrote:
>
> 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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