Day 3: Molecular dynamics simulations with ML potentials

Here are all the tutorials you will need for day 3

• Molecular Dynamics with LAMMPS interfaced to QUIP
  • Brief introduction into LAMMPS
  • Input preparation
  • Running the simulation
• Calculating the radial distribution function
• MD of argon at 95K
  • Setting up the work environment
  • Simulating at 95K with your potential trained at 85K
  • Simulating at 95K with a GAP trained at 95K