[CP2K-user] [CP2K:21720] Re: Coordinate number

[Daniel Marke]

Hi! Is there a way to use the keywords
ATOMS_FROM and ATOMS_TO and only have the highest CN and not the sum of all 
in the list?

On Monday, 10 September 2018 at 15:03:45 UTC+2 Marcella Iannuzzi wrote:

>   Dear Nicolas,
>
> just use the COLVAR&COORDINATION , and list the indexes of the atoms using 
> the keywords
> ATOMS_FROM and ATOMS_TO
>
> Regards
> Marcella
>
>
> On Friday, September 7, 2018 at 5:26:58 AM UTC+2, Nicolás Marcelo Rozas 
> Castro wrote:
>>
>> Dears CP2K users 
>>
>> I have a problem to define my colective variable. I want to define the 
>> coordination number between an atom and many others in my simulation box, 
>> but i want to use the summation of this as:
>>
>> where s, are all the atoms tha i need to consider. so my question is, how 
>> can i achieve this?
>>
>>

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