Adaptive QM/MM MD of Fracture in Silicon¶
This tutorial has not been updated for the Python 3 rewrite of quippy. It is hosted here for archival purposes
This tutorial has been prepared for use at a hands-on session at the ADGLASS Winter School on Advanced Molecular Dynamics Simulations, ICTP, Trieste, February 2013.
James Kermode and Gianpietro Moras
- Theoretical background
- Step 1: Setup of the Silicon model system
- Step 2: Classical MD simulation of fracture in Si
- Step 3: LOTF hybrid MD simulation of fracture in Si