Manual

• Introduction

Quick manual for ASE users

• Using asap3 with the Atomic Simulation Environment
• A simple example of an Asap simulation

Main manual

• Potentials
• Molecular dynamics with Asap and ASE
• Monte Carlo simulations
• Simulations on parallel computers
• Parallel simulations on clusters using Message Passing
• Multi-threaded parallelization
• Input and output
• Building structures
• Creating nanocrystalline materials
• Creating dislocations

Data analysis

• On-the-fly plotting of atoms
• Data analysis with observers
• Radial Distribution Functions
• Local crystalline order
• Neighbor lists

Advanced topics

• Communication in parallel simulations
• Contribute to the documentation or the code
• Bugs

Miscellaneous

• Asap version numbers

To be written

• Fields defined on the atoms (stresses, energies, …)

• Using asap with GPAW and other calculators