[CP2K-user] [CP2K:21725] Re: Coordinate number

[bmk]

If you have access to CP2K with PLUMED you can do that with COORDINATIONNUMBER 
<https://www.plumed.org/doc-v2.9/user-doc/html/_c_o_o_r_d_i_n_a_t_i_o_n_n_u_m_b_e_r.html>with 
the HIGHEST keyword.

Op zaterdag 2 augustus 2025 om 10:44:03 UTC+2 schreef 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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