Topic: force fields and empirical potentials, classical molecular dynamics, statistical physics, melting and solidification

Download these recitation files and Lab 4 examples for octane and NaCl. Be prepared: LAMMPS is needed

Lecture slides  (slides from 2021) and practice slides


  • Determine atom types for a given molecule
  • Lab 4 for octane (LAMMPS)
  • Lab 4 for NaCl (LAMMPS)
  • TiO2 anatase
  • Butane in TINKER

Useful materials

  • Lammps docs: unpad, ...
  • Lammps tutorial: Gravelle, ...
  • To create data file (.inp or .lmpdat) from xyz use Avogadro. To visualize dump files use Ovito. To read dump output use Pizza python tools. 
  • Interatomic potentials: NIST, ...
  • Python scripts for LAMMPS: Pizza
  • Conformer search: Avogadro (ver1, ver2, ver2_bin), mcsorkun


  • Jensen chapter 2 till 2.8; 13.1, 13.4, 14.1, 14.2, 14.3
  • Cramer chapter 2, chapter 3 till 3.5
  • Wikipedia for Interatomic potential and "See also" concepts
  • LAMMPS Benchmark of Interatomic Potentials
  • A F Voter, F Montalenti, T C Germann, Extending the Time Scale in Atomistic Simulation of Materials, Annu Rev Mater Res 32, 321 (2002)