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
The notebooks are run using Puhti web interface or Mahti web interface, and they rely on CSC's pre-installed CP2K modules and a custom Python environment.
- Go to https://www.puhti.csc.fi or https://www.mahti.csc.fi
- Select Jupyter for courses
- Project: Select your CSC project
- Course module: spring-school-cp2k
- Partition: interactive (default resource settings)
- Launch!