QM/MM with GROMACS+CP2K - Practical 2
Recording of the second GROMACS+CP2K 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:
How to set up a simple QM/MM system in the GROMACS-CP2K interface
How to set up protein simulations with QM/MM, breaking covalent bonds
How to treat QM-MM interactions in fully periodic system
Performing simulation of a simple QM system in MM water
Setting up a protein system using default interface parameters
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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