QM/MM with GROMACS+CP2K - CP2K parameters practical
Recording of the CP2K parameters practical during the April 2021 course on QM/MM with GROMACS+CP2K.
Course materials available at: https://docs.bioexcel.eu/2021-04-22-q...
This practical covers:
What QM parameters are there in CP2K and why might we like to change them?
How do we use hybrid functionals such as B3LYP with GROMACS+CP2K?
How can we use a dispersion correction?
How do we ensure the CUTOFF used is fully converged?
How might changes we make affect the performance?
Modifying the CP2K input file to change the basis sets or potentials
Modifying the CP2K input file to use B3LYP and adding dispersion corrections
Doing a convergence check for the cutoff energy for the grid
Questions about this course or about combined usage of GROMACS and CP2K to perform QM/MM simulation can be asked on the BioExcel forum: https://ask.bioexcel.eu/c/qmmm-biosim/20
Delivered in collaboration with ARCHER2 (https://www.archer2.ac.uk/)
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