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 Force-fields, potentials and optimisation methods
- Day 6 Constraints: Multiple timesteps and RATTLE
- Day 8 MD Ensembles: NVE and NVT
- Day 9: Setup environment for advanced courses
- Day 9-11 Mesoscale: Introduction
- Day 9-11 Mesoscale: DPD Tutorial Exercise 1: Simple DPD systems
- Day 9-11 Mesoscale: DPD Tutorial Exercise 2: Applying DPD to molecular systems
- Day 9-11 Mesoscale: LBE Tutorial Exercise 1: Single component LBE simulations
- Day 9-11 Mesoscale: LBE Tutorial Exercise 2: Multi-Component LBE simulations
- Day 9-11: First principles: CRYSTAL Tutorials
- Day 9-11: 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
- 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.
