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

Practice

• 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

Reading

• 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)