[CP2K-user] Bond Lengths and Angles

Steven Jacobsen steve... at gmail.com
Thu Feb 21 19:42:11 UTC 2019

 Hello all, 
I am a brand new user to CP2K and I have been following along with the 
exercise "Constructing a force field for the H2O molecule" which can be 
found at this link: https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff

Near the end of the tutorial, I'm asked to replace the dummy values with 
the actual bond lengths, angles, and charges calculated from the geometry 
optimization and RESP. I was able to easily find the charges, however I 
haven't been able to find the values for bond lengths or angles. I've tried 
searching for them in the output files and I can't find these values 
anywhere. Is there somewhere that I should be specifically looking for 
these values or do I need to change something in my input file to cause 
these to be printed?

I know this is probably a silly question and that I'm probably missing 
something extremely easy, but any help would be greatly appreciated. The 
input files I'm using are downloaded directly from the exercise and have 
only been edited as instructed in the exercise. I'm more than happy to 
upload them if needed.

Thank you,


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