QM/MM wth core-shell model

[Matt W]

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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