Simulation data for 'semi-analytical integration in molecular dynamics'

TechnicalRemarks: Implementation and simulation data for the dissertation with the title 'Semi-Analytical Integration in Molecular Dynamics'.

The 'Implementation' folder contains the implementations of the leapfrog chebychev and the trigonometric integrator in LAMMPS. The code only works when build with LAMMPS. For a detailed discription of the functionalities see Chapter 6 of the dissertation 'Semi-Analytical Integration in Molecular Dynamics'.

The Simulation folder contains the input files for each simulation presented in the dissertation. There is a folder for each simulation with a README file specifying the usage.