Molecular dynamics

Molecular dynamics (MD) is used to simulate the motion of atoms (and molecules) according to the forces acting on each particle at each time step. Here, you can learn how to perform MD simulations in VASP.

Content

Part 1: Melting silicon
Part 2: Machine learning force fields

Further resources

For lectures, check here:

Introduction to molecular dynamics by Tomáš Bučko
Advanced methods of molecular dynamics by Tomáš Bučko
Basics of machine learning force fields by Georg Kresse

Also check out the molecular-dynamics category on the VASP Wiki for a detailed documentation of MD features implemented in VASP.