[CP2K-user] Bond Lengths and Angles
steve... at gmail.com
Thu Feb 21 19:42:11 UTC 2019
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.
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