Usage

• Getting started
  • Program parameters
  • Example: a Lennard-Jones fluid
  • Inspection of the results
• Simulation Scripts
  • Structure
  • Examples
  • Advanced
• H5MD data files
  • Why H5MD?
  • Working with HDF5 files
• Plotting the results
• Multi-GPU machines
  • nvidia-smi tool
  • nvlock tool
• Tutorial: diffusion in a simple liquid
  • Prerequisites
  • Equilibration phase
  • Production phase
  • Diffusion analysis
• Tutorial: wetting and drying at a flat, smooth surface
  • Prerequisites
  • Set-up
  • Equilibration phase
  • Production phase
  • Analysis of density profiles