CCP5 Summer School: Methods in Molecular Simulation¶
Contents:
- Introduction to Work Environment
- Day 1-2: Introduction to Modern Fortran
- Day 1-2: Introduction to Python
- Day 3: Statistical Mechanics Problems
- Day 4 Monte Carlo integration
- Day 4 Monte Carlo at Constant Pressure
- Day 5 Introduction to Molecular Dynamics
- Day 5 Phase equilibria
- Day 6 Stability and Accuracy of Molecular Dynamics
- Day 6 Constraints: Multiple timesteps and RATTLE
- Day 8 Force-fields, potentials and optimisation methods
- Day 8 MD Ensembles: NVE and NVT
- Day 9: Setup environment for advanced courses
- Day 9-11 Mesoscale: Introduction
- Day 9 Mesoscale: DPD Tutorial Exercise 1: Simple DPD systems
- Day 9 Mesoscale: DPD Tutorial Exercise 2: Applying DPD to molecular systems
- Day 10 Mesoscale: LBE Tutorial Exercise 1: Single component LBE simulations
- Day 11 Mesoscale: LBE Tutorial Exercise 2: Multi-Component LBE simulations
- Day 9-11: First principles: CRYSTAL Tutorials
- Day 9: First Principles: Castep Simulation
- Day 9-11: First Principles: Phonons and Spectroscopy Tutorial
- Day 10: Band Structure and DOS Calculation of ZnS
- Day 9-11 Machine Learning Interatomic Potentials
- Day 9-11 Biomolecular simulations
- Day 11: First principles: BigDFT Tutorials
- Appendix A: Plotting “.csv” files with gnuplot
- Appendix B: The Boltzmann Equation - an outline derivation
- Appendix C: Outline Notes on Fluid Mechanics
These exercises grew over the years with contribution from Mike Allen, Alin Elena, John Harding, Marcus Bannerman, Neil Allan, John Purton and Bill Smith
Do not worry if you do not have time to complete these exercises. You can always return to them later. At the end of the Summer School you will be able to transfer everything home, so you need not complete everything.