quippy
608d2a1
Installation of QUIP and quippy
Tutorials
QUIP Overview Tutorial
Interoperability with Atomic Simulation Environment
Molecular Dynamics Simulation of Fracture in Quartz
Adaptive QM/MM MD of Fracture in Silicon
Quippy library reference
Index
Module Index
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Module Source Code
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Tutorials
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Tutorials
The following tutorials are currently available:
QUIP Overview Tutorial
Interoperability with Atomic Simulation Environment
Example: vacancy formation energy
Molecular Dynamics Simulation of Fracture in Quartz
Setting up your working environment
Starting a fracture simulation
Quartz Primitive Unit Cell
Calculating Elastic Properties
Changing the loading of the fracture system
Energy Release Rate for Dynamic Fracture
Extension tasks
Input files and Solutions
Adaptive QM/MM MD of Fracture in Silicon
Introduction
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
Solutions
References