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On April 22nd-23rd BioExcel is providing training in QM/MM simulation using GROMACS together with CP2K. Participants will gain hands-on practical experience using the codes on the ARCHER2 supercomputer. The course will cover:
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- A brief introduction to QM/MM
- How to use GROMACS + CP2K to perform biomolecular QM/MM simulations
- CP2K parameter choice guidance
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