Úvod do molekulového modelování
Týden 10
22. Ensemble Averages
- Time vs ensemble average
- Ergodic hypothesis
- Molecular dynamics vs Monte-Carlo simulations
23. Classification of Molecular Interactions
- Covalent Bonding
- Non-covalent Interactions
24. Molecular Mechanics - I
- Force field and its parameters
- Bonded and non-bonded terms
- Atom types
- Common force fields