Topic: force fields and empirical potentials, classical molecular dynamics, statistical physics, melting and solidification
Download these recitation files and Lab 2 examples for octane and NaCl. Be prepared: LAMMPS is needed
Lecture slides (slides from 2021, slides from 2022)
Practice slides
Practice
- Determine atom types for a given molecule
- Lab 2 for octane (LAMMPS)
- Lab 2 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)