/old-site-analysis

Tools for analysing molecular dynamics trajectories based on site occupations

Primary LanguageFortran

Site Analysis Tools

Build Status

This repository contains software tools for analysing crystal structures and molecular dynamics trajectories in terms of lattice-site occupations.

Tools:

  • chains.rb.
  • find_polyhedra: Analyses a crystal structure to find polyhedra defined by a sub-lattice.
  • siteid: Assigns mobile ions to volumetric sites in a structure.
  • site_occupation.rb
  • site_site
  • vacancy_sort