Webinar: Multiscale QM/MM simulations: exploring chemical reactions using novel GROMACS/CP2K interface (2020-12-08)
Dmitry Morozov introduces the GROMACS/CP2K QM/MM interface developed by BioExcel
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Webinars
BioExcel webinar series for computational biomolecular research cover broad range of topics related to the latest development of supported software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for entry level users and much more.
QM/MM Best Practice Workshop webinar: Obtaining accurate structures and energies with QM/MM (2020-11-26)
Ulf Ryde gives the 3rd QM/MM Best Practice workshop webinar: Obtaining accurate structures and energies with QM/MM
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QM/MM Best Practice Workshop webinar: Validation of DFT functionals in QM/MM simulations of enzymatic reactions initiated by the nucleophilic attack (2020-11-13)
Maria Khrenova gives the 2nd QM/MM Best Practice Workshop webinar: Validation of DFT functionals in QM/MM simulations of enzymatic reactions initiated by the nucleophilic attack
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