[CP2K-user] G3X3 and VIRTUAL_SITES

Pierre-André Cazade pierre.a... at gmail.com
Wed Jun 17 10:41:17 UTC 2020

Dear CP2K users,

I am trying to use G3X3 constraints on my water molecules during a CELL_OPT 
motion. Needless to say, that it does not work. The "manual" is not very 
clear about the indexes that need to be provided. Should I use the index of 
the atoms in the coordinate file, for example 15761 15762 15763, or the 
indexes within the water molecule itself: 1 2 3. Does such constraint apply 
to all my water molecules provided they have the same molname "SWM4" or do 
I need an entry for each water molecule?


Finally, the "CONTRAINT_INFO ON" section does not print a single 
information in the output to help me out.

I attached my input file for clarity.


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