/Molecular-Dynamics-Postprocessing

Scripts for post-processing the output files from Molecular Dynamics simulations (Classical & Ab-initio MD)

Primary LanguageJupyter NotebookMIT LicenseMIT

Molecular-Dynamics-Postprocessing

Scripts for post-processing the output files from Molecular Dynamics simulations (Classical & Ab-initio MD)

  1. Bond angle estimations from LAMMPS and VASP trjaectory files

  2. Estimation of the polarization in a molecular system and estimating the dielectric loss.