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

Travis polla... at gmail.com
Mon May 6 17:04:58 UTC 2019

Append 'H2O' as the 5th column in the XYZ coordinates for waters. You can 
provide a connectivity file or allow CP2K to generate one, see 
You can then modify this file to define 'H2O'. The automatic generation 
will probably mess up on your close contact, so be sure to double check 
that. The bit below will function to hold the bonds constant but it needs 
to know what 'H2O' is in your model. Change the distances to reflect the 
water model you're using.

      DISTANCES [angstrom] 1.0 [angstrom] 1.0 [angstrom] 1.63298
      ATOMS 1 2 3
    &END G3X3

On Monday, May 6, 2019 at 12:58:22 PM UTC-3, ni... at gmail.com wrote:
> 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.
> Best,
> Ning
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