Computational Modeling in Clay Mineralogy – Summer School

AIPEAASYS – AIPEA Summer school, part of the 16th International Clay Conference, held in Granada between 15th and 16th July 2017.

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:

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