Question about ACID_HYDRONIUM_DISTANCE collective variable

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Nam Tran

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Sep 15, 2022, 3:19:39 AM9/15/22
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Hi everyone,

I have a simple question about the ACID_HYDRONIUM_DISTANCE which is implemented from the publication (J. Am. Chem. Soc.,128, 2006, 11318.). 
/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/ACID_HYDRONIUM_DISTANCE
I have checked the equation in the publication. And it seems to me that it can be used to calculate the distance from the Hydronium to any atom of choice not just Oxygen of acid molecule. So I can change the OXYGENS_ACID to an atom index of any type and calculate the distance to this specific atom?

Best regards
Nam

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