Computational Modeling in Clay Mineralogy – Summer School
Lecture notes on Free Energy Sampling Techniques.
Practical Simulations for Molecules and Materials
For the academic year 2017/18, lectures and practicals are held on Wednesdays from 3pm to 5pm of the Epiphany Term.
On the 7th, 14th, 28th of February in CG66 and on the 7th and 14th of March in CM003.
The lecture will start at 3pm, following by a practical. Assistance for practicals is available until 6pm.
Lecture + Practical 1
PowerPoint slides – Molecules & Materials 1
Worksheet for Practical 1 – Discussion points
Educational MD tools:
- Fantastic online tool by Daniel V Schroeder to simulate simple MD – Interactive MD
(The associated paper and the tool with presets)
- PheT apps by University of Colorado
Lecture + Practical 2
PowerPoint slides – Molecules & Materials 2
This practical session will be carried out on Linux machines, this document contains some basics – Linux Basics
Worksheet for Practical 2 – PROTEIN SIMULATIONS
Lecture + Practical 3
PowerPoint slides – Molecules & Materials 3
Worksheet for Practical 3 – MATERIAL SIMULATIONS
Lecture + Practical 4
This session is dedicated to analysing the simulations and rendering appealing images. There is no course material, only your simulations from Practical 3.
If using material from this website, please acknowledge 😃