[CP2K-user] [CP2K:16676] Beginner resources (ab initio MD)

Eric Ledieu eric.ledieu.science at gmail.com
Mon Mar 7 15:25:56 UTC 2022

Dear CP2K community,

I am trying to start a ab initio MD simulation system to figure out the 
energetics of a bond formation for a specific system. Unfortunately, I have 
very little in terms of guidance for this project, and have very little 
experience with this system and with ab initio in general. is there a 
standard process for generating base molecule and input so that I could 
follow the biochem QM/MM <https://www.cp2k.org/howto:biochem_qmmm> tutorial 
from there to get what I am looking for? Where can I generate my 
structures? Do you have any tips? I am a little overwhelmed and any 
guidance would be much appreciated. Thank you

With best wishes,
Eric Ledieu

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