[CP2K-user] how to constraint the H2O molecule using the G3X3

ning.z... at gmail.com ning.z... at gmail.com
Mon May 6 15:58:22 UTC 2019

Hi everyone,

I am running the MD using the FIST method for a cell including one CaF and 
61 H2O. To avoid the decomposition of water molecule, I want to constraint 
the O-H bond of 61 water molecules using G3X3. However, it seems that there 
has some bugs in the input file. I have attached the input file. Would you 
please to have a look? Any points are welcome.


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