[CP2K-user] [CP2K:17684] Question about ACID_HYDRONIUM_DISTANCE collective variable

[Nam Tran]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d9af0582-1f54-4adb-9be7-e3dc33155588n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220915/ac1785f3/attachment-0001.htm>