Coordinate number

Nicolás Marcelo Rozas Castro

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Sep 6, 2018, 11:26:58 PM9/6/18

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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?

Marcella Iannuzzi

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Sep 10, 2018, 9:03:45 AM9/10/18

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Dear Nicolas,

just use the COLVAR&COORDINATION , and list the indexes of the atoms using the keywords

ATOMS_FROM and ATOMS_TO

Regards

Marcella

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bmk

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Aug 5, 2025, 4:11:09 AM8/5/25

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If you have access to CP2K with PLUMED you can do that with COORDINATIONNUMBER 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?

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