Qbics Tutorial
First Tutorial
- Installing Qbics
- Density Functional Theory Calculations
- The First Example: Water
- Explanation of The First Example
- More Basis Set Configurations
- Use Pseudopotential
- Good SCF Initial Guess
- SCF Convergence Condition
- Molecular Mechanics Energy
- Preface: Topology and Parameters
- Periodic MM Calculations
- Gas Phase MM Calculations
- Quantum Mechanics/Molecular Mechanics (QM/MM) Energy
- Abscisic Acid in Water Sphere
- Protein: With Boundary Bonds, Using PHO
- Geometry Optimization
- Three Optimizations
- Some Options
- Molecular Dynamics: Standard MD
- The First Classic MD Example
- An Ab Initio MD Example
- An QM/MM MD Example