[CP2K-user] [CP2K:18472] Localize ion charge

Min-Sang Lee minsanglee120789 at gmail.com
Mon Feb 20 20:50:10 UTC 2023


I've been working on AIMD simulation for this system containing a single 
sodium atom and 256 water molecules. In my input file, as far as I know, 
all I can do is adding the following lines,

Question is, is the above enough to describe a sodium 'ion' within water? 
According to the manual, 'CHARGE' keyword corresponds to total charge of 
the system. 


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