MD CalculationΒΆ

_Currently only working for FHI-aims_

A Molecular Dynamics (MD) simulation is used to study the dynamic behavior of particles by integrating equations of motion. The internal module of FHI-aims is used; two thermostats can be chosen for the input: NVE (microcanonical ensemble) and NVT by Bussi, Donadio and Parrinello (canonical ensemble). You have to specify:

  • the thermostat and additional ensemble specific parameters;

  • the run time in ps;

  • the time step in ps;

  • the velocity initialization temperature in K.