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CP2K hands-on for CSC Spring School on Computational Chemistry

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CSC Spring School on Computational Chemistry – CP2K hands-on (intermediate)

These notebooks explore the proton transfer step associated with the interconversion of the two enol forms of 2-formylcyclohexanone based on DFT calculations. Specifically, the CP2K software package is used together with various Python tools for analysis and visualization.

The hands-on consists of the following parts:

  • Part 1: Nudged elastic band (NEB) calculations at PBE level of theory
  • Part 2: Vibrational analysis of the transition state
  • Part 3: Re-converging the NEB minimum energy profile using the PBE0 hybrid functional
  • Part 4: Ab initio molecular dynamics simulation of 2-formylcyclohexanone in aqueous solution

How to run

The notebooks are run using Puhti web interface, and they rely on CSC's cp2k/2024.1 module and a custom Python environment.

  1. Go to https://www.puhti.csc.fi
  2. Select Jupyter for courses
  3. Reservation: sscc_thu_small (applicable during the school)
  4. Project: project_2006657
  5. Course module: sscc-2024-cp2k
  6. Partition: small (default resource settings)
  7. Launch!