BIOVIAMolecular Modeling
QM/MM
The QM/MM course provides an overview of quantum mechanics, molecular mechanics and their combination in QM/MM calculations within Discovery Studio.
- Level
- Fundamental
- Length
- 8 hours
- Product
- Discovery Studio
- Delivery
- Instructor-led
Topics covered
- When to use QM/MM methods
- Overview of density functional theory and its implementation in DMol3
- Overview of molecular mechanics calculations with CHARMm
- Considerations for the preparation and setup of QM/MM systems
- Performing QM/MM calculations in Discovery Studio
Prerequisites
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