[CP2K:4613] ALMO

Rustam rusta... at gmail.com
Wed Oct 23 17:23:16 CEST 2013


Sorry, ALMO EDA and CTA code is not fully functional yet. I expect it will 
be available by the end of this year.

On Wednesday, October 23, 2013 6:32:44 AM UTC-7, Marko Melander wrote:
>
> Hi,
>
> from what I've understood, the ALMO based energy decomposition analysis 
> has been implemented in CP2K. Is this also available in the SVN repository? 
> And if so, are there documentation/examples available (I couldn't find 
> these from the regtest)?
>
> Another question: Has the ALMO charge transfer analysis been implemented?
>
> I would be happy test and use both EDA and CTA in CP2K.
>
> Best regard,
> Marko Meladner
>
> On Wednesday, October 23, 2013 9:34:48 AM UTC+3, Rustam wrote:
>>
>> I have tried. So far, unsuccessfully. ALMO SCF is designed for molecular 
>> systems, i.e. for weakly-interacting fragments. It will not work if 
>> boundaries between fragments cross covalent bonds. The SCF will not 
>> converge.
>>
>> On Tuesday, October 22, 2013 10:07:01 PM UTC-7, Joe Greenstone wrote:
>>>
>>> Thanks, Rustam. 
>>>
>>> > 1. assign unique molecule names (MOL1, MOL2, MOL3) to split large 
>>> molecules into smaller ones
>>>
>>> Has someone tried this for a protein molecule? If so, what strategy was 
>>> used to split the molecule into smaller ones?   
>>>
>>
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